N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid

C116H149ClF3N10O36P3S6 — CID 159316604

IUPACN-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCCCCN.CC(C)(C)OC(=O)NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.CC(C)OP(=O)(OC(C)C)C(=O)CCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.O=C(NCCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.O=C(NCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.O=C(O)C(F)(F)F.O=S(=O)(Cl)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H34NO7PS.C21H28N2O5S.C17H20NO7PS.C16H20N2O3S.C15H17N2O7PS.C12H9ClO3S.C9H20N2O2.C2HF3O2/c1-19(2)31-33(27,32-20(3)4)24(26)13-9-6-10-18-25-34(28,29)23-16-14-22(15-17-23)30-21-11-7-5-8-12-21;1-21(2,3)28-20(24)22-15-7-8-16-23-29(25,26)19-13-11-18(12-14-19)27-17-9-5-4-6-10-17;19-17(26(20,21)22)18-12-4-5-13-27(23,24)16-10-8-15(9-11-16)25-14-6-2-1-3-7-14;17-12-4-5-13-18-22(19,20)16-10-8-15(9-11-16)21-14-6-2-1-3-7-14;18-15(25(19,20)21)16-10-11-17-26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-7-5-4-6-10;3-2(4,5)1(6)7/h5,7-8,11-12,14-17,19-20,25H,6,9-10,13,18H2,1-4H3;4-6,9-14,23H,7-8,15-16H2,1-3H3,(H,22,24);1-3,6-11H,4-5,12-13H2,(H,18,19)(H2,20,21,22);1-3,6-11,18H,4-5,12-13,17H2;1-9,17H,10-11H2,(H,16,18)(H2,19,20,21);1-9H;4-7,10H2,1-3H3,(H,11,12);(H,6,7)
InChIKeyHIPOQPVEGJYJSL-UHFFFAOYSA-N
MW2637.27 g/mol
LogP22.30
Rot. Bonds56

About N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid

N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid (PubChem CID 159316604) has the molecular formula C116H149ClF3N10O36P3S6 and a molecular weight of 2637.27 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid
PubChem CID159316604
Molecular FormulaC116H149ClF3N10O36P3S6
Molecular Weight2637.27 g/mol
Exact Mass2634.73
IUPAC NameN-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCCCCN.CC(C)(C)OC(=O)NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.CC(C)OP(=O)(OC(C)C)C(=O)CCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.O=C(NCCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.O=C(NCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.O=C(O)C(F)(F)F.O=S(=O)(Cl)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H34NO7PS.C21H28N2O5S.C17H20NO7PS.C16H20N2O3S.C15H17N2O7PS.C12H9ClO3S.C9H20N2O2.C2HF3O2/c1-19(2)31-33(27,32-20(3)4)24(26)13-9-6-10-18-25-34(28,29)23-16-14-22(15-17-23)30-21-11-7-5-8-12-21;1-21(2,3)28-20(24)22-15-7-8-16-23-29(25,26)19-13-11-18(12-14-19)27-17-9-5-4-6-10-17;19-17(26(20,21)22)18-12-4-5-13-27(23,24)16-10-8-15(9-11-16)25-14-6-2-1-3-7-14;17-12-4-5-13-18-22(19,20)16-10-8-15(9-11-16)21-14-6-2-1-3-7-14;18-15(25(19,20)21)16-10-11-17-26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-7-5-4-6-10;3-2(4,5)1(6)7/h5,7-8,11-12,14-17,19-20,25H,6,9-10,13,18H2,1-4H3;4-6,9-14,23H,7-8,15-16H2,1-3H3,(H,22,24);1-3,6-11H,4-5,12-13H2,(H,18,19)(H2,20,21,22);1-3,6-11,18H,4-5,12-13,17H2;1-9,17H,10-11H2,(H,16,18)(H2,19,20,21);1-9H;4-7,10H2,1-3H3,(H,11,12);(H,6,7)
InChIKeyHIPOQPVEGJYJSL-UHFFFAOYSA-N
XLogP22.30
TPSA700.20 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds56
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.27
LogP ≤ 522.30
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid (CID 159316604) is N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCCCN.CC(C)(C)OC(=O)NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.CC(C)OP(=O)(OC(C)C)C(=O)CCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.O=C(NCCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.O=C(NCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.O=C(O)C(F)(F)F.O=S(=O)(Cl)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HIPOQPVEGJYJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO7PS.C21H28N2O5S.C17H20NO7PS.C16H20N2O3S.C15H17N2O7PS.C12H9ClO3S.C9H20N2O2.C2HF3O2/c1-19(2)31-33(27,32-20(3)4)24(26)13-9-6-10-18-25-34(28,29)23-16-14-22(15-17-23)30-21-11-7-5-8-12-21;1-21(2,3)28-20(24)22-15-7-8-16-23-29(25,26)19-13-11-18(12-14-19)27-17-9-5-4-6-10-17;19-17(26(20,21)22)18-12-4-5-13-27(23,24)16-10-8-15(9-11-16)25-14-6-2-1-3-7-14;17-12-4-5-13-18-22(19,20)16-10-8-15(9-11-16)21-14-6-2-1-3-7-14;18-15(25(19,20)21)16-10-11-17-26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-7-5-4-6-10;3-2(4,5)1(6)7/h5,7-8,11-12,14-17,19-20,25H,6,9-10,13,18H2,1-4H3;4-6,9-14,23H,7-8,15-16H2,1-3H3,(H,22,24);1-3,6-11H,4-5,12-13H2,(H,18,19)(H2,20,21,22);1-3,6-11,18H,4-5,12-13,17H2;1-9,17H,10-11H2,(H,16,18)(H2,19,20,21);1-9H;4-7,10H2,1-3H3,(H,11,12);(H,6,7).
What are the key properties of N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid?
N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 2637.27 g/mol, XLogP of 22.30, 56 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-phenoxybenzenesulfonamide;tert-butyl N-(4-aminobutyl)carbamate;tert-butyl N-[4-[(4-phenoxyphenyl)sulfonylamino]butyl]carbamate;N-[6-di(propan-2-yloxy)phosphoryl-6-oxohexyl]-4-phenoxybenzenesulfonamide;4-phenoxybenzenesulfonyl chloride;2-[(4-phenoxyphenyl)sulfonylamino]ethylcarbamoylphosphonic acid;4-(4-phenoxyphenyl)sulfonylbutylcarbamoylphosphonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159316604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).