4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

C21H25ClN2O3S — CID 42992443

IUPAC4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)c1C
InChIInChI=1S/C21H25ClN2O3S/c1-14-6-5-11-24(13-14)28(26,27)20-12-17(9-10-18(20)22)21(25)23-19-8-4-7-15(2)16(19)3/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,23,25)
InChIKeySPVSZYWXMKQHTC-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.63
Rot. Bonds4

About 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 42992443) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID42992443
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)c1C
InChIInChI=1S/C21H25ClN2O3S/c1-14-6-5-11-24(13-14)28(26,27)20-12-17(9-10-18(20)22)21(25)23-19-8-4-7-15(2)16(19)3/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,23,25)
InChIKeySPVSZYWXMKQHTC-UHFFFAOYSA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2,3-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2599735
4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26796754
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26359533
4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798
4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
CID 51960183
N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41080630
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60518959
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55387937
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42945084
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 71878902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 42992443) is 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC(C)C3)c2)c1C.
What is the InChIKey of 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is SPVSZYWXMKQHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-14-6-5-11-24(13-14)28(26,27)20-12-17(9-10-18(20)22)21(25)23-19-8-4-7-15(2)16(19)3/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,23,25).
What are the key properties of 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 420.96 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 42992443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).