N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide

C27H28ClN3O4S — CID 54582699

IUPACN-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O4S/c28-23-13-15-24(16-14-23)36(34,35)31(25-8-4-5-17-29-27(25)33)19-21-9-11-22(12-10-21)26(32)30-18-20-6-2-1-3-7-20/h1-3,6-7,9-16,25H,4-5,8,17-19H2,(H,29,33)(H,30,32)/t25-/m1/s1
InChIKeyKIXDTNFSKFQAKH-RUZDIDTESA-N
MW526.06 g/mol
LogP4.13
Rot. Bonds8

About N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide

N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide (PubChem CID 54582699) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
PubChem CID54582699
Molecular FormulaC27H28ClN3O4S
Molecular Weight526.06 g/mol
Exact Mass525.15
IUPAC NameN-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O4S/c28-23-13-15-24(16-14-23)36(34,35)31(25-8-4-5-17-29-27(25)33)19-21-9-11-22(12-10-21)26(32)30-18-20-6-2-1-3-7-20/h1-3,6-7,9-16,25H,4-5,8,17-19H2,(H,29,33)(H,30,32)/t25-/m1/s1
InChIKeyKIXDTNFSKFQAKH-RUZDIDTESA-N
XLogP4.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
The IUPAC name of N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide (CID 54582699) is N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide.
What is the SMILES notation for N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
The canonical SMILES for N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide is O=C(NCc1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
The InChIKey is KIXDTNFSKFQAKH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c28-23-13-15-24(16-14-23)36(34,35)31(25-8-4-5-17-29-27(25)33)19-21-9-11-22(12-10-21)26(32)30-18-20-6-2-1-3-7-20/h1-3,6-7,9-16,25H,4-5,8,17-19H2,(H,29,33)(H,30,32)/t25-/m1/s1.
What are the key properties of N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide has a molecular weight of 526.06 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 54582699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).