3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide

C21H32N2O3S — CID 36553254

IUPAC3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
SMILESCN(CC1CCCCC1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H32N2O3S/c1-22(17-18-10-5-4-6-11-18)21(24)19-12-9-13-20(16-19)27(25,26)23-14-7-2-3-8-15-23/h9,12-13,16,18H,2-8,10-11,14-15,17H2,1H3
InChIKeyFFZACYMLZNMRPA-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.90
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide

3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide (PubChem CID 36553254) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
PubChem CID36553254
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
SMILESCN(CC1CCCCC1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H32N2O3S/c1-22(17-18-10-5-4-6-11-18)21(24)19-12-9-13-20(16-19)27(25,26)23-14-7-2-3-8-15-23/h9,12-13,16,18H,2-8,10-11,14-15,17H2,1H3
InChIKeyFFZACYMLZNMRPA-UHFFFAOYSA-N
XLogP3.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylmethyl)-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60603204
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 31213484
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
N-cyclooctyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60610211
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
N-methyl-N-[1-(4-methylcyclohexyl)piperidin-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 60604552
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
N-(cyclopentylmethyl)-3-(methanesulfonamido)-N-methylbenzamide
CID 52793258

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide (CID 36553254) is 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide is CN(CC1CCCCC1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide?
The InChIKey is FFZACYMLZNMRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-22(17-18-10-5-4-6-11-18)21(24)19-12-9-13-20(16-19)27(25,26)23-14-7-2-3-8-15-23/h9,12-13,16,18H,2-8,10-11,14-15,17H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide has a molecular weight of 392.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide is sourced from PubChem (CID 36553254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).