(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol

C21H26ClNO4S — CID 110154938

IUPAC(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol
SMILESCC(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C21H26ClNO4S/c1-16(2)14-21(24)12-13-23(15-20(21)27-18-6-4-3-5-7-18)28(25,26)19-10-8-17(22)9-11-19/h3-11,16,20,24H,12-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyVTVVBNOYHMKAKX-LEWJYISDSA-N
MW423.96 g/mol
LogP3.96
Rot. Bonds6

About (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol

(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol (PubChem CID 110154938) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol
PubChem CID110154938
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol
SMILESCC(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C21H26ClNO4S/c1-16(2)14-21(24)12-13-23(15-20(21)27-18-6-4-3-5-7-18)28(25,26)19-10-8-17(22)9-11-19/h3-11,16,20,24H,12-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyVTVVBNOYHMKAKX-LEWJYISDSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)sulfonyl-6-phenoxy-1,4-oxazepane
CID 162906955
1-(benzenesulfonyl)-3-(4-chlorophenyl)sulfonylazetidine
CID 90595145
1-(4-chlorophenyl)sulfonyl-N-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 2470101
(3S,4R)-1-(benzenesulfonyl)-3-benzyl-4-methylpiperidin-4-ol
CID 56751913
1-(4-chlorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594382
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone
CID 25009091
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 10694998
1-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 27795592
1-[(3R)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 171725635
1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 7325620
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol?
The IUPAC name of (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol (CID 110154938) is (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol?
The canonical SMILES for (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol is CC(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1.
What is the InChIKey of (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol?
The InChIKey is VTVVBNOYHMKAKX-LEWJYISDSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-16(2)14-21(24)12-13-23(15-20(21)27-18-6-4-3-5-7-18)28(25,26)19-10-8-17(22)9-11-19/h3-11,16,20,24H,12-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol?
(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol has a molecular weight of 423.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol is sourced from PubChem (CID 110154938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).