4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide

C22H26ClN3O4S — CID 34991413

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4S/c23-19-9-5-17(6-10-19)21(27)24-13-14-25-22(28)18-7-11-20(12-8-18)31(29,30)26-15-3-1-2-4-16-26/h5-12H,1-4,13-16H2,(H,24,27)(H,25,28)
InChIKeyOTTSNUHZISDXDB-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.06
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide (PubChem CID 34991413) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
PubChem CID34991413
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4S/c23-19-9-5-17(6-10-19)21(27)24-13-14-25-22(28)18-7-11-20(12-8-18)31(29,30)26-15-3-1-2-4-16-26/h5-12H,1-4,13-16H2,(H,24,27)(H,25,28)
InChIKeyOTTSNUHZISDXDB-UHFFFAOYSA-N
XLogP3.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
1-(4-chlorophenyl)sulfonyl-N'-(4-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carbohydrazide
CID 3192879
4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
CID 5135953
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 26893607
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4844563
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919223

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide (CID 34991413) is 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide is O=C(NCCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide?
The InChIKey is OTTSNUHZISDXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c23-19-9-5-17(6-10-19)21(27)24-13-14-25-22(28)18-7-11-20(12-8-18)31(29,30)26-15-3-1-2-4-16-26/h5-12H,1-4,13-16H2,(H,24,27)(H,25,28).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide has a molecular weight of 463.99 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 34991413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).