N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide

C12H16FNO3S — CID 97061108

IUPACN-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](O)C1CC1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO3S/c1-14(8-11(15)9-6-7-9)18(16,17)12-5-3-2-4-10(12)13/h2-5,9,11,15H,6-8H2,1H3/t11-/m1/s1
InChIKeyJVGALHCMZVIMNV-LLVKDONJSA-N
MW273.33 g/mol
LogP1.22
Rot. Bonds5

About N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide

N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 97061108) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide
PubChem CID97061108
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC NameN-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](O)C1CC1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO3S/c1-14(8-11(15)9-6-7-9)18(16,17)12-5-3-2-4-10(12)13/h2-5,9,11,15H,6-8H2,1H3/t11-/m1/s1
InChIKeyJVGALHCMZVIMNV-LLVKDONJSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyclopropylethyl]-2-fluoro-N-methylbenzenesulfonamide
CID 93042358
2-fluoro-N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-methylbenzenesulfonamide
CID 97243163
N-(2-chloropropyl)-2-fluoro-N-methylbenzenesulfonamide
CID 63397262
2-fluoro-N-methyl-N-(2-oxoethyl)benzenesulfonamide
CID 143860184
2-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713361
N-[3-(dimethylamino)propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 63695562
2-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 78924987
2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60627449
2-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 43420461
2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207567
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577535
2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methylbenzenesulfonamide
CID 110127983

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide (CID 97061108) is N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide is CN(C[C@@H](O)C1CC1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is JVGALHCMZVIMNV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-14(8-11(15)9-6-7-9)18(16,17)12-5-3-2-4-10(12)13/h2-5,9,11,15H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide?
N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 273.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 97061108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).