4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide

C27H34ClN3O5S — CID 67195742

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1CO)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H34ClN3O5S/c28-22-12-14-23(15-13-22)37(35,36)31(25-7-3-4-16-29-27(25)34)17-19-8-10-20(11-9-19)26(33)30-24-6-2-1-5-21(24)18-32/h8-15,21,24-25,32H,1-7,16-18H2,(H,29,34)(H,30,33)/t21-,24-,25-/m1/s1
InChIKeyMOGQXDFYQXIQSV-NQHRYMMQSA-N
MW548.11 g/mol
LogP3.48
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide (PubChem CID 67195742) has the molecular formula C27H34ClN3O5S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
PubChem CID67195742
Molecular FormulaC27H34ClN3O5S
Molecular Weight548.11 g/mol
Exact Mass547.19
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1CO)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H34ClN3O5S/c28-22-12-14-23(15-13-22)37(35,36)31(25-7-3-4-16-29-27(25)34)17-19-8-10-20(11-9-19)26(33)30-24-6-2-1-5-21(24)18-32/h8-15,21,24-25,32H,1-7,16-18H2,(H,29,34)(H,30,33)/t21-,24-,25-/m1/s1
InChIKeyMOGQXDFYQXIQSV-NQHRYMMQSA-N
XLogP3.48
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide (CID 67195742) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide is O=C(N[C@@H]1CCCC[C@@H]1CO)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide?
The InChIKey is MOGQXDFYQXIQSV-NQHRYMMQSA-N. The full InChI is InChI=1S/C27H34ClN3O5S/c28-22-12-14-23(15-13-22)37(35,36)31(25-7-3-4-16-29-27(25)34)17-19-8-10-20(11-9-19)26(33)30-24-6-2-1-5-21(24)18-32/h8-15,21,24-25,32H,1-7,16-18H2,(H,29,34)(H,30,33)/t21-,24-,25-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide has a molecular weight of 548.11 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide is sourced from PubChem (CID 67195742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).