(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C28H40N2O4S — CID 125088225

IUPAC(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCOc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C(C)C
InChIInChI=1S/C28H40N2O4S/c1-20(2)25-18-26(21(3)17-27(25)34-5)22(4)29-28(31)24-14-9-15-30(19-24)35(32,33)16-10-13-23-11-7-6-8-12-23/h6-8,11-12,17-18,20,22,24H,9-10,13-16,19H2,1-5H3,(H,29,31)/t22-,24-/m0/s1
InChIKeyZKXJNNAJSHZEIW-UPVQGACJSA-N
MW500.71 g/mol
LogP4.98
Rot. Bonds10

About (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 125088225) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID125088225
Molecular FormulaC28H40N2O4S
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCOc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C(C)C
InChIInChI=1S/C28H40N2O4S/c1-20(2)25-18-26(21(3)17-27(25)34-5)22(4)29-28(31)24-14-9-15-30(19-24)35(32,33)16-10-13-23-11-7-6-8-12-23/h6-8,11-12,17-18,20,22,24H,9-10,13-16,19H2,1-5H3,(H,29,31)/t22-,24-/m0/s1
InChIKeyZKXJNNAJSHZEIW-UPVQGACJSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 38012103
(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956611
(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125086267
(3R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100762490
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125082555
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92684371
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400
(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
CID 125077423
(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401682
(3S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92685862
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 125088225) is (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is COc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C(C)C.
What is the InChIKey of (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is ZKXJNNAJSHZEIW-UPVQGACJSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-20(2)25-18-26(21(3)17-27(25)34-5)22(4)29-28(31)24-14-9-15-30(19-24)35(32,33)16-10-13-23-11-7-6-8-12-23/h6-8,11-12,17-18,20,22,24H,9-10,13-16,19H2,1-5H3,(H,29,31)/t22-,24-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 4.98, 10 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-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 125088225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).