4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide

C23H29ClN2O3S — CID 43876229

IUPAC4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C23H29ClN2O3S/c1-17(2)15-21(18-9-5-3-6-10-18)25-23(27)19-11-12-20(24)22(16-19)30(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,16-17,21H,4,7-8,13-15H2,1-2H3,(H,25,27)
InChIKeyGJXVHKSNLVTYLQ-UHFFFAOYSA-N
MW449.02 g/mol
LogP5.03
Rot. Bonds7

About 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 43876229) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID43876229
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C23H29ClN2O3S/c1-17(2)15-21(18-9-5-3-6-10-18)25-23(27)19-11-12-20(24)22(16-19)30(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,16-17,21H,4,7-8,13-15H2,1-2H3,(H,25,27)
InChIKeyGJXVHKSNLVTYLQ-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43875754
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
4-chloro-3-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568374
4-methyl-N-[(1R)-3-methyl-1-phenylbutyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30399892
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38017636
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
4-chloro-N-[(2S)-2-hydroxy-2-phenylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 7378013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide (CID 43876229) is 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide is CC(C)CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1.
What is the InChIKey of 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is GJXVHKSNLVTYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-17(2)15-21(18-9-5-3-6-10-18)25-23(27)19-11-12-20(24)22(16-19)30(28,29)26-13-7-4-8-14-26/h3,5-6,9-12,16-17,21H,4,7-8,13-15H2,1-2H3,(H,25,27).
What are the key properties of 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 449.02 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43876229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).