(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

C18H28N2O3S — CID 95118347

IUPAC(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H28N2O3S/c1-5-17(15-9-8-13(2)14(3)11-15)19-18(21)16-7-6-10-20(12-16)24(4,22)23/h8-9,11,16-17H,5-7,10,12H2,1-4H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyFVTDSRIQMWHXFZ-IRXDYDNUSA-N
MW352.50 g/mol
LogP2.54
Rot. Bonds5

About (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 95118347) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID95118347
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H28N2O3S/c1-5-17(15-9-8-13(2)14(3)11-15)19-18(21)16-7-6-10-20(12-16)24(4,22)23/h8-9,11,16-17H,5-7,10,12H2,1-4H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyFVTDSRIQMWHXFZ-IRXDYDNUSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95877813
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 100676462
(3S)-1-methylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
CID 95118292
1-ethylsulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 50946502
(3R)-1-ethylsulfonyl-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 95118826
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125057960
(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
CID 125042948
1-(dimethylsulfamoyl)-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 43876701
(3R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100762490
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 125058830
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 125075665

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 95118347) is (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(C)c(C)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is FVTDSRIQMWHXFZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-17(15-9-8-13(2)14(3)11-15)19-18(21)16-7-6-10-20(12-16)24(4,22)23/h8-9,11,16-17H,5-7,10,12H2,1-4H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95118347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).