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

C25H30ClN3O4S — CID 54580713

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide
SMILESO=C(NC1CCCC1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H30ClN3O4S/c26-20-12-14-22(15-13-20)34(32,33)29(23-7-3-4-16-27-25(23)31)17-18-8-10-19(11-9-18)24(30)28-21-5-1-2-6-21/h8-15,21,23H,1-7,16-17H2,(H,27,31)(H,28,30)/t23-/m1/s1
InChIKeyAWFZUNJHXOTVKR-HSZRJFAPSA-N
MW504.05 g/mol
LogP3.87
Rot. Bonds7

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

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide (PubChem CID 54580713) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide
PubChem CID54580713
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide
SMILESO=C(NC1CCCC1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H30ClN3O4S/c26-20-12-14-22(15-13-20)34(32,33)29(23-7-3-4-16-27-25(23)31)17-18-8-10-19(11-9-18)24(30)28-21-5-1-2-6-21/h8-15,21,23H,1-7,16-17H2,(H,27,31)(H,28,30)/t23-/m1/s1
InChIKeyAWFZUNJHXOTVKR-HSZRJFAPSA-N
XLogP3.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 53.87
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-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide (CID 54580713) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide is O=C(NC1CCCC1)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-cyclopentylbenzamide?
The InChIKey is AWFZUNJHXOTVKR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c26-20-12-14-22(15-13-20)34(32,33)29(23-7-3-4-16-27-25(23)31)17-18-8-10-19(11-9-18)24(30)28-21-5-1-2-6-21/h8-15,21,23H,1-7,16-17H2,(H,27,31)(H,28,30)/t23-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide has a molecular weight of 504.05 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-cyclopentylbenzamide is sourced from PubChem (CID 54580713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).