3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide

C23H29ClN2O3S — CID 2347442

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-16(2)19-10-8-9-17(3)22(19)25-23(27)18-11-12-20(24)21(15-18)30(28,29)26-13-6-4-5-7-14-26/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,25,27)
InChIKeyGHAYSEAAEUYQRF-UHFFFAOYSA-N
MW449.02 g/mol
LogP5.59
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide (PubChem CID 2347442) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
PubChem CID2347442
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
SMILESCc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H29ClN2O3S/c1-16(2)19-10-8-9-17(3)22(19)25-23(27)18-11-12-20(24)21(15-18)30(28,29)26-13-6-4-5-7-14-26/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,25,27)
InChIKeyGHAYSEAAEUYQRF-UHFFFAOYSA-N
XLogP5.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2701412
4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-chloro-N-(2-chloro-4,6-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3972572
4-chloro-N-(2-methyl-6-propan-2-ylphenyl)-3-(phenylsulfamoyl)benzamide
CID 1253800
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2992617
4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38017636
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide (CID 2347442) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide is Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide?
The InChIKey is GHAYSEAAEUYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-16(2)19-10-8-9-17(3)22(19)25-23(27)18-11-12-20(24)21(15-18)30(28,29)26-13-6-4-5-7-14-26/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,25,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide has a molecular weight of 449.02 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 2347442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).