3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

C24H27ClN4O3S — CID 38008845

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H27ClN4O3S/c1-18-26-12-15-29(18)22-9-5-4-8-20(22)17-27-24(30)19-10-11-21(25)23(16-19)33(31,32)28-13-6-2-3-7-14-28/h4-5,8-12,15-16H,2-3,6-7,13-14,17H2,1H3,(H,27,30)
InChIKeyGDBNAGBRXXUQTG-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.33
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (PubChem CID 38008845) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
PubChem CID38008845
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H27ClN4O3S/c1-18-26-12-15-29(18)22-9-5-4-8-20(22)17-27-24(30)19-10-11-21(25)23(16-19)33(31,32)28-13-6-2-3-7-14-28/h4-5,8-12,15-16H,2-3,6-7,13-14,17H2,1H3,(H,27,30)
InChIKeyGDBNAGBRXXUQTG-UHFFFAOYSA-N
XLogP4.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43909080
3,5-dichloro-4-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 51126235
4-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17482722
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2524943
4-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 92675796
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(2,5-diethylphenyl)methyl]benzamide
CID 100719790
1-[(2-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 28631876
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 30873246
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25488088
3-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 28568439

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (CID 38008845) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is GDBNAGBRXXUQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-18-26-12-15-29(18)22-9-5-4-8-20(22)17-27-24(30)19-10-11-21(25)23(16-19)33(31,32)28-13-6-2-3-7-14-28/h4-5,8-12,15-16H,2-3,6-7,13-14,17H2,1H3,(H,27,30).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 487.03 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 38008845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).