2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

C23H29FN2O4S — CID 55938376

IUPAC2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C23H29FN2O4S/c1-16(2)21(25-31(29,30)20-11-7-6-10-19(20)24)23(28)26-14-12-18(13-15-26)22(27)17-8-4-3-5-9-17/h3-11,16,18,21-22,25,27H,12-15H2,1-2H3/t21-,22?/m0/s1
InChIKeyUDKBRSKYOMMYHK-HMTLIYDFSA-N
MW448.56 g/mol
LogP3.10
Rot. Bonds7

About 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55938376) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55938376
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C23H29FN2O4S/c1-16(2)21(25-31(29,30)20-11-7-6-10-19(20)24)23(28)26-14-12-18(13-15-26)22(27)17-8-4-3-5-9-17/h3-11,16,18,21-22,25,27H,12-15H2,1-2H3/t21-,22?/m0/s1
InChIKeyUDKBRSKYOMMYHK-HMTLIYDFSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (CID 55938376) is 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is UDKBRSKYOMMYHK-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-16(2)21(25-31(29,30)20-11-7-6-10-19(20)24)23(28)26-14-12-18(13-15-26)22(27)17-8-4-3-5-9-17/h3-11,16,18,21-22,25,27H,12-15H2,1-2H3/t21-,22?/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 448.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55938376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).