(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C24H32N2O3S — CID 92671968

IUPAC(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H32N2O3S/c1-3-21-14-7-10-19(2)23(21)25-24(27)22-15-8-16-26(18-22)30(28,29)17-9-13-20-11-5-4-6-12-20/h4-7,10-12,14,22H,3,8-9,13,15-18H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyMOQPDAKOSNGPRA-QFIPXVFZSA-N
MW428.60 g/mol
LogP4.17
Rot. Bonds8

About (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 92671968) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID92671968
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C24H32N2O3S/c1-3-21-14-7-10-19(2)23(21)25-24(27)22-15-8-16-26(18-22)30(28,29)17-9-13-20-11-5-4-6-12-20/h4-7,10-12,14,22H,3,8-9,13,15-18H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyMOQPDAKOSNGPRA-QFIPXVFZSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(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
(3R)-1-(dimethylsulfamoyl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 94011647
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94016222
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
(3R)-N-(3-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 99949692
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 92671968) is (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is MOQPDAKOSNGPRA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-3-21-14-7-10-19(2)23(21)25-24(27)22-15-8-16-26(18-22)30(28,29)17-9-13-20-11-5-4-6-12-20/h4-7,10-12,14,22H,3,8-9,13,15-18H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethyl-6-methylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92671968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).