5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide

C22H27ClN2O3S — CID 43908230

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-16-7-9-18(10-8-16)17(2)24-22(26)20-15-19(11-12-21(20)23)29(27,28)25-13-5-3-4-6-14-25/h7-12,15,17H,3-6,13-14H2,1-2H3,(H,24,26)
InChIKeyYRYVLOWIAFAJCU-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.70
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide (PubChem CID 43908230) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
PubChem CID43908230
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-16-7-9-18(10-8-16)17(2)24-22(26)20-15-19(11-12-21(20)23)29(27,28)25-13-5-3-4-6-14-25/h7-12,15,17H,3-6,13-14H2,1-2H3,(H,24,26)
InChIKeyYRYVLOWIAFAJCU-UHFFFAOYSA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide (CID 43908230) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide is Cc1ccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide?
The InChIKey is YRYVLOWIAFAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-16-7-9-18(10-8-16)17(2)24-22(26)20-15-19(11-12-21(20)23)29(27,28)25-13-5-3-4-6-14-25/h7-12,15,17H,3-6,13-14H2,1-2H3,(H,24,26).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide has a molecular weight of 434.99 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 43908230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).