3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide

C12H16F2N2O3S — CID 125440671

IUPAC3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@]1(O)CCCNC1)c1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O3S/c13-10-3-2-9(6-11(10)14)20(18,19)16-8-12(17)4-1-5-15-7-12/h2-3,6,15-17H,1,4-5,7-8H2/t12-/m1/s1
InChIKeyQUHKVNLRHVEEAR-GFCCVEGCSA-N
MW306.33 g/mol
LogP0.36
Rot. Bonds4

About 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide

3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 125440671) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
PubChem CID125440671
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@@]1(O)CCCNC1)c1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O3S/c13-10-3-2-9(6-11(10)14)20(18,19)16-8-12(17)4-1-5-15-7-12/h2-3,6,15-17H,1,4-5,7-8H2/t12-/m1/s1
InChIKeyQUHKVNLRHVEEAR-GFCCVEGCSA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125443896
N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125440803
N-[(3-hydroxypiperidin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 122572400
3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226
4-chloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 6737413
N-[4-[(3-hydroxypyrrolidin-3-yl)methylsulfamoyl]phenyl]acetamide
CID 114760106
N-[(4-hydroxyazepan-4-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 56889998
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
N-[(3-hydroxypiperidin-3-yl)methyl]-1-propylpyrazole-4-sulfonamide
CID 122564480
N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]-4-(propylsulfamoyl)benzamide
CID 124756680
4-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65113107

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide (CID 125440671) is 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@@]1(O)CCCNC1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is QUHKVNLRHVEEAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c13-10-3-2-9(6-11(10)14)20(18,19)16-8-12(17)4-1-5-15-7-12/h2-3,6,15-17H,1,4-5,7-8H2/t12-/m1/s1.
What are the key properties of 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide?
3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 306.33 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 125440671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).