4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate

C118H123Cl6F4N35O21S5 — CID 157173801

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2c(F)cccc2F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccccc2F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H25Cl2N7O4S.C24H24ClF2N7O4S.2C24H25ClFN7O4S.C22H24ClN7O5S/c25-18-7-3-17(4-8-18)14-30-38(35,36)19-9-5-16(6-10-19)13-28-24(34)37-12-2-1-11-33-15-29-20-21(27)31-23(26)32-22(20)33;25-23-32-21(28)20-22(33-23)34(14-30-20)10-1-2-11-38-24(35)29-12-15-6-8-16(9-7-15)39(36,37)31-13-17-18(26)4-3-5-19(17)27;25-23-31-21(27)20-22(32-23)33(15-29-20)10-1-2-11-37-24(34)28-13-16-6-8-19(9-7-16)38(35,36)30-14-17-4-3-5-18(26)12-17;25-23-31-21(27)20-22(32-23)33(15-29-20)11-3-4-12-37-24(34)28-13-16-7-9-18(10-8-16)38(35,36)30-14-17-5-1-2-6-19(17)26;23-21-28-19(24)18-20(29-21)30(14-26-18)9-1-2-10-35-22(31)25-12-15-5-7-17(8-6-15)36(32,33)27-13-16-4-3-11-34-16/h3-10,15,30H,1-2,11-14H2,(H,28,34)(H2,27,31,32);3-9,14,31H,1-2,10-13H2,(H,29,35)(H2,28,32,33);3-9,12,15,30H,1-2,10-11,13-14H2,(H,28,34)(H2,27,31,32);1-2,5-10,15,30H,3-4,11-14H2,(H,28,34)(H2,27,31,32);3-8,11,14,27H,1-2,9-10,12-13H2,(H,25,31)(H2,24,28,29)
InChIKeyANTUQLKSZKWXBB-UHFFFAOYSA-N
MW2816.55 g/mol
LogP17.04
Rot. Bonds55

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate (PubChem CID 157173801) has the molecular formula C118H123Cl6F4N35O21S5 and a molecular weight of 2816.55 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate
PubChem CID157173801
Molecular FormulaC118H123Cl6F4N35O21S5
Molecular Weight2816.55 g/mol
Exact Mass2811.63
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2c(F)cccc2F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccccc2F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H25Cl2N7O4S.C24H24ClF2N7O4S.2C24H25ClFN7O4S.C22H24ClN7O5S/c25-18-7-3-17(4-8-18)14-30-38(35,36)19-9-5-16(6-10-19)13-28-24(34)37-12-2-1-11-33-15-29-20-21(27)31-23(26)32-22(20)33;25-23-32-21(28)20-22(33-23)34(14-30-20)10-1-2-11-38-24(35)29-12-15-6-8-16(9-7-15)39(36,37)31-13-17-18(26)4-3-5-19(17)27;25-23-31-21(27)20-22(32-23)33(15-29-20)10-1-2-11-37-24(34)28-13-16-6-8-19(9-7-16)38(35,36)30-14-17-4-3-5-18(26)12-17;25-23-31-21(27)20-22(32-23)33(15-29-20)11-3-4-12-37-24(34)28-13-16-7-9-18(10-8-16)38(35,36)30-14-17-5-1-2-6-19(17)26;23-21-28-19(24)18-20(29-21)30(14-26-18)9-1-2-10-35-22(31)25-12-15-5-7-17(8-6-15)36(32,33)27-13-16-4-3-11-34-16/h3-10,15,30H,1-2,11-14H2,(H,28,34)(H2,27,31,32);3-9,14,31H,1-2,10-13H2,(H,29,35)(H2,28,32,33);3-9,12,15,30H,1-2,10-11,13-14H2,(H,28,34)(H2,27,31,32);1-2,5-10,15,30H,3-4,11-14H2,(H,28,34)(H2,27,31,32);3-8,11,14,27H,1-2,9-10,12-13H2,(H,25,31)(H2,24,28,29)
InChIKeyANTUQLKSZKWXBB-UHFFFAOYSA-N
XLogP17.04
TPSA783.74 Ų
H-Bond Donors15
H-Bond Acceptors46
Rotatable Bonds55
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002816.55
LogP ≤ 517.04
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate (CID 157173801) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate is Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2c(F)cccc2F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccccc2F)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate?
The InChIKey is ANTUQLKSZKWXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O4S.C24H24ClF2N7O4S.2C24H25ClFN7O4S.C22H24ClN7O5S/c25-18-7-3-17(4-8-18)14-30-38(35,36)19-9-5-16(6-10-19)13-28-24(34)37-12-2-1-11-33-15-29-20-21(27)31-23(26)32-22(20)33;25-23-32-21(28)20-22(33-23)34(14-30-20)10-1-2-11-38-24(35)29-12-15-6-8-16(9-7-15)39(36,37)31-13-17-18(26)4-3-5-19(17)27;25-23-31-21(27)20-22(32-23)33(15-29-20)10-1-2-11-37-24(34)28-13-16-6-8-19(9-7-16)38(35,36)30-14-17-4-3-5-18(26)12-17;25-23-31-21(27)20-22(32-23)33(15-29-20)11-3-4-12-37-24(34)28-13-16-7-9-18(10-8-16)38(35,36)30-14-17-5-1-2-6-19(17)26;23-21-28-19(24)18-20(29-21)30(14-26-18)9-1-2-10-35-22(31)25-12-15-5-7-17(8-6-15)36(32,33)27-13-16-4-3-11-34-16/h3-10,15,30H,1-2,11-14H2,(H,28,34)(H2,27,31,32);3-9,14,31H,1-2,10-13H2,(H,29,35)(H2,28,32,33);3-9,12,15,30H,1-2,10-11,13-14H2,(H,28,34)(H2,27,31,32);1-2,5-10,15,30H,3-4,11-14H2,(H,28,34)(H2,27,31,32);3-8,11,14,27H,1-2,9-10,12-13H2,(H,25,31)(H2,24,28,29).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate has a molecular weight of 2816.55 g/mol, XLogP of 17.04, 55 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2,6-difluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 157173801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).