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

C23H29ClN2O3S — CID 133162556

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-3-18-8-10-19(11-9-18)17(2)25-23(27)21-16-20(12-13-22(21)24)30(28,29)26-14-6-4-5-7-15-26/h8-13,16-17H,3-7,14-15H2,1-2H3,(H,25,27)
InChIKeyOEVYIKSLEWLXMC-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.96
Rot. Bonds6

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

5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide (PubChem CID 133162556) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
PubChem CID133162556
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc(C(C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-3-18-8-10-19(11-9-18)17(2)25-23(27)21-16-20(12-13-22(21)24)30(28,29)26-14-6-4-5-7-15-26/h8-13,16-17H,3-7,14-15H2,1-2H3,(H,25,27)
InChIKeyOEVYIKSLEWLXMC-UHFFFAOYSA-N
XLogP4.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-(4-ethylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133209970
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 17479996
2-chloro-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 30395314
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
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide (CID 133162556) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide is CCc1ccc(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-ethylphenyl)ethyl]benzamide?
The InChIKey is OEVYIKSLEWLXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-3-18-8-10-19(11-9-18)17(2)25-23(27)21-16-20(12-13-22(21)24)30(28,29)26-14-6-4-5-7-15-26/h8-13,16-17H,3-7,14-15H2,1-2H3,(H,25,27).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide has a molecular weight of 449.02 g/mol, XLogP of 4.96, 6 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-ethylphenyl)ethyl]benzamide is sourced from PubChem (CID 133162556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).