[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone

C25H25NO4S — CID 135019799

IUPAC[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3ccccc3)C(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H25NO4S/c1-19-12-14-22(15-13-19)31(29,30)26-17-16-25(28,21-10-6-3-7-11-21)23(18-26)24(27)20-8-4-2-5-9-20/h2-15,23,28H,16-18H2,1H3/t23?,25-/m1/s1
InChIKeyKYFFUGBJDPNZBD-XSWBTSGESA-N
MW435.55 g/mol
LogP3.78
Rot. Bonds5

About [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone

[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone (PubChem CID 135019799) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
PubChem CID135019799
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3ccccc3)C(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H25NO4S/c1-19-12-14-22(15-13-19)31(29,30)26-17-16-25(28,21-10-6-3-7-11-21)23(18-26)24(27)20-8-4-2-5-9-20/h2-15,23,28H,16-18H2,1H3/t23?,25-/m1/s1
InChIKeyKYFFUGBJDPNZBD-XSWBTSGESA-N
XLogP3.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
CID 74935523
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241
4-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 86242091
(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 102386042
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 13094250
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone (CID 135019799) is [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CC[C@@](O)(c3ccccc3)C(C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone?
The InChIKey is KYFFUGBJDPNZBD-XSWBTSGESA-N. The full InChI is InChI=1S/C25H25NO4S/c1-19-12-14-22(15-13-19)31(29,30)26-17-16-25(28,21-10-6-3-7-11-21)23(18-26)24(27)20-8-4-2-5-9-20/h2-15,23,28H,16-18H2,1H3/t23?,25-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone?
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone has a molecular weight of 435.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 135019799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).