3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide

C18H27ClN2O3S — CID 134058564

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H27ClN2O3S/c1-14(2)13-20(3)18(22)15-8-9-16(19)17(12-15)25(23,24)21-10-6-4-5-7-11-21/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyGTOKMNWBXRUOMO-UHFFFAOYSA-N
MW386.95 g/mol
LogP3.63
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide (PubChem CID 134058564) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
PubChem CID134058564
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H27ClN2O3S/c1-14(2)13-20(3)18(22)15-8-9-16(19)17(12-15)25(23,24)21-10-6-4-5-7-11-21/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyGTOKMNWBXRUOMO-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-methyl-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 134058596
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9475405
4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9226980
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 60555557
4-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55621643
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
N,N-dibutyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2359100
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25488088

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide (CID 134058564) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide is CC(C)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is GTOKMNWBXRUOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-14(2)13-20(3)18(22)15-8-9-16(19)17(12-15)25(23,24)21-10-6-4-5-7-11-21/h8-9,12,14H,4-7,10-11,13H2,1-3H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 386.95 g/mol, XLogP of 3.63, 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)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 134058564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).