(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C23H30N2O3S — CID 94016222

IUPAC(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1
InChIInChI=1S/C23H30N2O3S/c1-19-8-5-11-21(16-19)17-24-23(26)22-13-6-14-25(18-22)29(27,28)15-7-12-20-9-3-2-4-10-20/h2-5,8-11,16,22H,6-7,12-15,17-18H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyBTYNUWFOVVSLNO-JOCHJYFZSA-N
MW414.57 g/mol
LogP3.29
Rot. Bonds8

About (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 94016222) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID94016222
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1
InChIInChI=1S/C23H30N2O3S/c1-19-8-5-11-21(16-19)17-24-23(26)22-13-6-14-25(18-22)29(27,28)15-7-12-20-9-3-2-4-10-20/h2-5,8-11,16,22H,6-7,12-15,17-18H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyBTYNUWFOVVSLNO-JOCHJYFZSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642351
(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 92675636
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
N-[(3-methylphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 20887286
1-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133254889
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 38012103
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 94016222) is (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is Cc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1.
What is the InChIKey of (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is BTYNUWFOVVSLNO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-19-8-5-11-21(16-19)17-24-23(26)22-13-6-14-25(18-22)29(27,28)15-7-12-20-9-3-2-4-10-20/h2-5,8-11,16,22H,6-7,12-15,17-18H2,1H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 94016222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).