(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C25H34N2O4S — CID 93071366

IUPAC(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C25H34N2O4S/c1-24(2,3)20-9-13-22(14-10-20)32(29,30)27-16-6-15-25(4,18-27)23(28)26-17-19-7-11-21(31-5)12-8-19/h7-14H,6,15-18H2,1-5H3,(H,26,28)/t25-/m0/s1
InChIKeyRGSCFPKRXAJGKY-VWLOTQADSA-N
MW458.62 g/mol
LogP4.10
Rot. Bonds6

About (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 93071366) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID93071366
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C25H34N2O4S/c1-24(2,3)20-9-13-22(14-10-20)32(29,30)27-16-6-15-25(4,18-27)23(28)26-17-19-7-11-21(31-5)12-8-19/h7-14H,6,15-18H2,1-5H3,(H,26,28)/t25-/m0/s1
InChIKeyRGSCFPKRXAJGKY-VWLOTQADSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 93071370
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011247
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
1-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117440
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 93071366) is (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is RGSCFPKRXAJGKY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-24(2,3)20-9-13-22(14-10-20)32(29,30)27-16-6-15-25(4,18-27)23(28)26-17-19-7-11-21(31-5)12-8-19/h7-14H,6,15-18H2,1-5H3,(H,26,28)/t25-/m0/s1.
What are the key properties of (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 458.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 93071366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).