4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide

C23H24ClN3O4S — CID 51960183

IUPAC4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
SMILESC#CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C23H24ClN3O4S/c1-3-12-25-23(29)18-8-4-5-9-20(18)26-22(28)17-10-11-19(24)21(14-17)32(30,31)27-13-6-7-16(2)15-27/h1,4-5,8-11,14,16H,6-7,12-13,15H2,2H3,(H,25,29)(H,26,28)/t16-/m1/s1
InChIKeyORYQPENSILQUPT-MRXNPFEDSA-N
MW473.98 g/mol
LogP3.38
Rot. Bonds6

About 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide

4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide (PubChem CID 51960183) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
PubChem CID51960183
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
SMILESC#CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C23H24ClN3O4S/c1-3-12-25-23(29)18-8-4-5-9-20(18)26-22(28)17-10-11-19(24)21(14-17)32(30,31)27-13-6-7-16(2)15-27/h1,4-5,8-11,14,16H,6-7,12-13,15H2,2H3,(H,25,29)(H,26,28)/t16-/m1/s1
InChIKeyORYQPENSILQUPT-MRXNPFEDSA-N
XLogP3.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
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CID 41032131
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26359533
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
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4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26796754
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-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 71878902
4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953958
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide (CID 51960183) is 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide is C#CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1.
What is the InChIKey of 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide?
The InChIKey is ORYQPENSILQUPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-3-12-25-23(29)18-8-4-5-9-20(18)26-22(28)17-10-11-19(24)21(14-17)32(30,31)27-13-6-7-16(2)15-27/h1,4-5,8-11,14,16H,6-7,12-13,15H2,2H3,(H,25,29)(H,26,28)/t16-/m1/s1.
What are the key properties of 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide?
4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide has a molecular weight of 473.98 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 51960183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).