2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide

C23H30N2O3S — CID 94012354

IUPAC2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O3S/c1-4-22(19-11-8-17(2)9-12-19)24-23(26)21-16-20(13-10-18(21)3)29(27,28)25-14-6-5-7-15-25/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyZVTMVSBYLVMLFK-QFIPXVFZSA-N
MW414.57 g/mol
LogP4.36
Rot. Bonds6

About 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide

2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 94012354) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID94012354
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O3S/c1-4-22(19-11-8-17(2)9-12-19)24-23(26)21-16-20(13-10-18(21)3)29(27,28)25-14-6-5-7-15-25/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,24,26)/t22-/m0/s1
InChIKeyZVTMVSBYLVMLFK-QFIPXVFZSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133184802
2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 43000663
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
CID 99130925

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide (CID 94012354) is 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide is CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is ZVTMVSBYLVMLFK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-22(19-11-8-17(2)9-12-19)24-23(26)21-16-20(13-10-18(21)3)29(27,28)25-14-6-5-7-15-25/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,24,26)/t22-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide?
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 414.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 94012354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).