N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide

C13H18FNO3S — CID 52992777

IUPACN-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(O)C2CC2)ccc1F
InChIInChI=1S/C13H18FNO3S/c1-9-7-11(5-6-12(9)14)19(17,18)15-8-13(2,16)10-3-4-10/h5-7,10,15-16H,3-4,8H2,1-2H3
InChIKeyTWJBGILXPUMOLB-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.57
Rot. Bonds5

About N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide

N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 52992777) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide
PubChem CID52992777
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC NameN-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(O)C2CC2)ccc1F
InChIInChI=1S/C13H18FNO3S/c1-9-7-11(5-6-12(9)14)19(17,18)15-8-13(2,16)10-3-4-10/h5-7,10,15-16H,3-4,8H2,1-2H3
InChIKeyTWJBGILXPUMOLB-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopropyl-2-hydroxypropyl)-4-fluorobenzenesulfonamide
CID 90499351
N-(2-cyclopropyl-2-hydroxypropyl)-2,5-difluorobenzenesulfonamide
CID 90499360
4-fluoro-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 110291434
4-bromo-N-[(2S)-2-cyclopropyl-2-hydroxypropyl]benzenesulfonamide
CID 94909084
N-(2-cyclopropyl-2-hydroxypropyl)benzenesulfonamide
CID 90499346
N-(2-cyclopropyl-2-hydroxypropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90499413
4-fluoro-N-[2-hydroxy-2-(4-phenylphenyl)propyl]-3-methylbenzenesulfonamide
CID 121085734
N-(2-cyclopropyl-2-hydroxypropyl)-3-methoxybenzenesulfonamide
CID 90499355
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
N-[(1-acetylpiperidin-4-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110736227

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide (CID 52992777) is N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(O)C2CC2)ccc1F.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is TWJBGILXPUMOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9-7-11(5-6-12(9)14)19(17,18)15-8-13(2,16)10-3-4-10/h5-7,10,15-16H,3-4,8H2,1-2H3.
What are the key properties of N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide?
N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 52992777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).