[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid

C21H22F2N2O6S — CID 166730260

IUPAC[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)c(O)c(F)c1)C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22F2N2O6S/c22-16-10-13(11-17(23)19(16)26)12-18(24-21(28)29)20(27)25-8-6-15(7-9-25)32(30,31)14-4-2-1-3-5-14/h1-5,10-11,15,18,24,26H,6-9,12H2,(H,28,29)
InChIKeyCFJSYMDLBGVKBY-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.31
Rot. Bonds6

About [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid

[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 166730260) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID166730260
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)c(O)c(F)c1)C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22F2N2O6S/c22-16-10-13(11-17(23)19(16)26)12-18(24-21(28)29)20(27)25-8-6-15(7-9-25)32(30,31)14-4-2-1-3-5-14/h1-5,10-11,15,18,24,26H,6-9,12H2,(H,28,29)
InChIKeyCFJSYMDLBGVKBY-UHFFFAOYSA-N
XLogP2.31
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
CID 135260851
tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
CID 175115789
4-(benzenesulfonyl)-N-iodopiperidine-1-carboxamide
CID 143541768
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 90230348
1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90589120
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid (CID 166730260) is [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid is O=C(O)NC(Cc1cc(F)c(O)c(F)c1)C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is CFJSYMDLBGVKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c22-16-10-13(11-17(23)19(16)26)12-18(24-21(28)29)20(27)25-8-6-15(7-9-25)32(30,31)14-4-2-1-3-5-14/h1-5,10-11,15,18,24,26H,6-9,12H2,(H,28,29).
What are the key properties of [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid?
[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 468.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 166730260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).