(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C23H30N2O3S — CID 28566089

IUPAC(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C
InChIInChI=1S/C23H30N2O3S/c1-18-9-6-14-22(19(18)2)24-23(26)21-13-7-15-25(17-21)29(27,28)16-8-12-20-10-4-3-5-11-20/h3-6,9-11,14,21H,7-8,12-13,15-17H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyPBNHYMVWPMHAIP-NRFANRHFSA-N
MW414.57 g/mol
LogP3.92
Rot. Bonds7

About (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 28566089) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID28566089
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C
InChIInChI=1S/C23H30N2O3S/c1-18-9-6-14-22(19(18)2)24-23(26)21-13-7-15-25(17-21)29(27,28)16-8-12-20-10-4-3-5-11-20/h3-6,9-11,14,21H,7-8,12-13,15-17H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyPBNHYMVWPMHAIP-NRFANRHFSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92671968
(3S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94864406
(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28579455
(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28636107
(3S)-N-(2,4-dichlorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28567196
(3S)-N-(2,4-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683451
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94027770
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94016222
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 28566089) is (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C.
What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is PBNHYMVWPMHAIP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-18-9-6-14-22(19(18)2)24-23(26)21-13-7-15-25(17-21)29(27,28)16-8-12-20-10-4-3-5-11-20/h3-6,9-11,14,21H,7-8,12-13,15-17H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 28566089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).