(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

C18H28N2O4S — CID 95877813

IUPAC(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(OC)c(C)c1
InChIInChI=1S/C18H28N2O4S/c1-5-16(14-8-9-17(24-3)13(2)11-14)19-18(21)15-7-6-10-20(12-15)25(4,22)23/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyROOKDPOOEXLECI-HOTGVXAUSA-N
MW368.50 g/mol
LogP2.24
Rot. Bonds6

About (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 95877813) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID95877813
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(OC)c(C)c1
InChIInChI=1S/C18H28N2O4S/c1-5-16(14-8-9-17(24-3)13(2)11-14)19-18(21)15-7-6-10-20(12-15)25(4,22)23/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyROOKDPOOEXLECI-HOTGVXAUSA-N
XLogP2.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118347
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125057960
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
(3R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100762490
(3S)-1-methylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
CID 95118292
(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
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 100676462
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 100592644
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40628353
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100683262
(3R)-1-ethylsulfonyl-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 95118826

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 95877813) is (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(OC)c(C)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is ROOKDPOOEXLECI-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-16(14-8-9-17(24-3)13(2)11-14)19-18(21)15-7-6-10-20(12-15)25(4,22)23/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95877813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).