4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide

C26H32ClN3O4S — CID 11548091

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
SMILESCC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H32ClN3O4S/c1-17(2)20-13-14-28-26(32)24(15-20)30(35(33,34)23-11-7-21(27)8-12-23)16-18-3-5-19(6-4-18)25(31)29-22-9-10-22/h3-8,11-12,17,20,22,24H,9-10,13-16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyNSVAOBVLBQEQFQ-UHFFFAOYSA-N
MW518.08 g/mol
LogP3.97
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide

4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide (PubChem CID 11548091) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
PubChem CID11548091
Molecular FormulaC26H32ClN3O4S
Molecular Weight518.08 g/mol
Exact Mass517.18
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
SMILESCC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H32ClN3O4S/c1-17(2)20-13-14-28-26(32)24(15-20)30(35(33,34)23-11-7-21(27)8-12-23)16-18-3-5-19(6-4-18)25(31)29-22-9-10-22/h3-8,11-12,17,20,22,24H,9-10,13-16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyNSVAOBVLBQEQFQ-UHFFFAOYSA-N
XLogP3.97
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.08
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide (CID 11548091) is 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide is CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
The InChIKey is NSVAOBVLBQEQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4S/c1-17(2)20-13-14-28-26(32)24(15-20)30(35(33,34)23-11-7-21(27)8-12-23)16-18-3-5-19(6-4-18)25(31)29-22-9-10-22/h3-8,11-12,17,20,22,24H,9-10,13-16H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 518.08 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-oxo-5-propan-2-ylazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 11548091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).