4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide

C43H47Cl2N5O9S2 — CID 158039946

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.O=C(O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O4S.C20H21ClN2O5S/c24-18-8-12-20(13-9-18)32(30,31)27(21-3-1-2-14-25-23(21)29)15-16-4-6-17(7-5-16)22(28)26-19-10-11-19;21-16-8-10-17(11-9-16)29(27,28)23(18-3-1-2-12-22-19(18)24)13-14-4-6-15(7-5-14)20(25)26/h4-9,12-13,19,21H,1-3,10-11,14-15H2,(H,25,29)(H,26,28);4-11,18H,1-3,12-13H2,(H,22,24)(H,25,26)
InChIKeyFIFPPLCBSXPGJL-UHFFFAOYSA-N
MW912.91 g/mol
LogP5.99
Rot. Bonds13

About 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide

4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide (PubChem CID 158039946) has the molecular formula C43H47Cl2N5O9S2 and a molecular weight of 912.91 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
PubChem CID158039946
Molecular FormulaC43H47Cl2N5O9S2
Molecular Weight912.91 g/mol
Exact Mass911.22
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.O=C(O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O4S.C20H21ClN2O5S/c24-18-8-12-20(13-9-18)32(30,31)27(21-3-1-2-14-25-23(21)29)15-16-4-6-17(7-5-16)22(28)26-19-10-11-19;21-16-8-10-17(11-9-16)29(27,28)23(18-3-1-2-12-22-19(18)24)13-14-4-6-15(7-5-14)20(25)26/h4-9,12-13,19,21H,1-3,10-11,14-15H2,(H,25,29)(H,26,28);4-11,18H,1-3,12-13H2,(H,22,24)(H,25,26)
InChIKeyFIFPPLCBSXPGJL-UHFFFAOYSA-N
XLogP5.99
TPSA199.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.91
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide with MolForge

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Related Compounds

N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67197328
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
CID 69489606
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
CID 67196492
4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
CID 15942638
N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67195815
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(3,4-dichlorophenyl)methyl]benzamide
CID 67196377
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide (CID 158039946) is 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.O=C(O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The InChIKey is FIFPPLCBSXPGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S.C20H21ClN2O5S/c24-18-8-12-20(13-9-18)32(30,31)27(21-3-1-2-14-25-23(21)29)15-16-4-6-17(7-5-16)22(28)26-19-10-11-19;21-16-8-10-17(11-9-16)29(27,28)23(18-3-1-2-12-22-19(18)24)13-14-4-6-15(7-5-14)20(25)26/h4-9,12-13,19,21H,1-3,10-11,14-15H2,(H,25,29)(H,26,28);4-11,18H,1-3,12-13H2,(H,22,24)(H,25,26).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 912.91 g/mol, XLogP of 5.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 158039946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).