4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate

C83H98Cl4N24O14S3 — CID 163432747

IUPAC4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate
SMILESCc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCCc1ccncc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)CC(C)C)cc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)c2ccccc2)cc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C24H25ClN6O4S.C22H29ClN6O4S.C19H23ClN6O4S.C18H21ClN6O2/c1-17-21-22(29-23(25)28-17)31(16-27-21)13-5-6-14-35-24(32)26-15-18-9-11-19(12-10-18)30-36(33,34)20-7-3-2-4-8-20;1-15(2)13-34(31,32)28-18-8-6-17(7-9-18)12-24-22(30)33-11-5-4-10-29-14-25-19-16(3)26-21(23)27-20(19)29;1-13-16-17(24-18(20)23-13)26(12-22-16)9-3-4-10-30-19(27)21-11-14-5-7-15(8-6-14)25-31(2,28)29;1-13-15-16(24-17(19)23-13)25(12-22-15)10-2-3-11-27-18(26)21-9-6-14-4-7-20-8-5-14/h2-4,7-12,16,30H,5-6,13-15H2,1H3,(H,26,32);6-9,14-15,28H,4-5,10-13H2,1-3H3,(H,24,30);5-8,12,25H,3-4,9-11H2,1-2H3,(H,21,27);4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,21,26)
InChIKeyARXBGCMKOVLXBW-UHFFFAOYSA-N
MW1893.86 g/mol
LogP13.99
Rot. Bonds38

About 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate

4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate (PubChem CID 163432747) has the molecular formula C83H98Cl4N24O14S3 and a molecular weight of 1893.86 g/mol. Its IUPAC name is 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate.

Molecular Properties

Compound Name4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate
PubChem CID163432747
Molecular FormulaC83H98Cl4N24O14S3
Molecular Weight1893.86 g/mol
Exact Mass1890.56
IUPAC Name4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate
SMILESCc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCCc1ccncc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)CC(C)C)cc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)c2ccccc2)cc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C24H25ClN6O4S.C22H29ClN6O4S.C19H23ClN6O4S.C18H21ClN6O2/c1-17-21-22(29-23(25)28-17)31(16-27-21)13-5-6-14-35-24(32)26-15-18-9-11-19(12-10-18)30-36(33,34)20-7-3-2-4-8-20;1-15(2)13-34(31,32)28-18-8-6-17(7-9-18)12-24-22(30)33-11-5-4-10-29-14-25-19-16(3)26-21(23)27-20(19)29;1-13-16-17(24-18(20)23-13)26(12-22-16)9-3-4-10-30-19(27)21-11-14-5-7-15(8-6-14)25-31(2,28)29;1-13-15-16(24-17(19)23-13)25(12-22-15)10-2-3-11-27-18(26)21-9-6-14-4-7-20-8-5-14/h2-4,7-12,16,30H,5-6,13-15H2,1H3,(H,26,32);6-9,14-15,28H,4-5,10-13H2,1-3H3,(H,24,30);5-8,12,25H,3-4,9-11H2,1-2H3,(H,21,27);4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,21,26)
InChIKeyARXBGCMKOVLXBW-UHFFFAOYSA-N
XLogP13.99
TPSA479.12 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001893.86
LogP ≤ 513.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate?
The IUPAC name of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate (CID 163432747) is 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate.
What is the SMILES notation for 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate?
The canonical SMILES for 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate is Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCCc1ccncc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)CC(C)C)cc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)c2ccccc2)cc1.Cc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate?
The InChIKey is ARXBGCMKOVLXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S.C22H29ClN6O4S.C19H23ClN6O4S.C18H21ClN6O2/c1-17-21-22(29-23(25)28-17)31(16-27-21)13-5-6-14-35-24(32)26-15-18-9-11-19(12-10-18)30-36(33,34)20-7-3-2-4-8-20;1-15(2)13-34(31,32)28-18-8-6-17(7-9-18)12-24-22(30)33-11-5-4-10-29-14-25-19-16(3)26-21(23)27-20(19)29;1-13-16-17(24-18(20)23-13)26(12-22-16)9-3-4-10-30-19(27)21-11-14-5-7-15(8-6-14)25-31(2,28)29;1-13-15-16(24-17(19)23-13)25(12-22-15)10-2-3-11-27-18(26)21-9-6-14-4-7-20-8-5-14/h2-4,7-12,16,30H,5-6,13-15H2,1H3,(H,26,32);6-9,14-15,28H,4-5,10-13H2,1-3H3,(H,24,30);5-8,12,25H,3-4,9-11H2,1-2H3,(H,21,27);4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,21,26).
What are the key properties of 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate?
4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate has a molecular weight of 1893.86 g/mol, XLogP of 13.99, 38 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate is sourced from PubChem (CID 163432747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).