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

C21H35N3O4S — CID 125086267

IUPAC(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1C(C)C
InChIInChI=1S/C21H35N3O4S/c1-14(2)18-12-19(15(3)11-20(18)28-7)16(4)22-21(25)17-9-8-10-24(13-17)29(26,27)23(5)6/h11-12,14,16-17H,8-10,13H2,1-7H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyVFJKBAXMHWKLPM-SJORKVTESA-N
MW425.60 g/mol
LogP2.82
Rot. Bonds7

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

(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 125086267) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID125086267
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Name(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1C(C)C
InChIInChI=1S/C21H35N3O4S/c1-14(2)18-12-19(15(3)11-20(18)28-7)16(4)22-21(25)17-9-8-10-24(13-17)29(26,27)23(5)6/h11-12,14,16-17H,8-10,13H2,1-7H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyVFJKBAXMHWKLPM-SJORKVTESA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125082555
(3R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 93488028
(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125088225
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-3-carboxamide
CID 95877697
(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956611
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404720
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404565
(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401682
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906695
(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401699
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582
(3R)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 95880412

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide (CID 125086267) is (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide is COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1C(C)C.
What is the InChIKey of (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is VFJKBAXMHWKLPM-SJORKVTESA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-14(2)18-12-19(15(3)11-20(18)28-7)16(4)22-21(25)17-9-8-10-24(13-17)29(26,27)23(5)6/h11-12,14,16-17H,8-10,13H2,1-7H3,(H,22,25)/t16-,17+/m1/s1.
What are the key properties of (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).