3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide

C12H13FN2O3S — CID 115455060

IUPAC3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1F
InChIInChI=1S/C12H13FN2O3S/c13-11-2-1-10(5-9(11)6-14)19(17,18)15-7-12(8-16)3-4-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeyHDBFPERDLDNUFO-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.75
Rot. Bonds5

About 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide

3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide (PubChem CID 115455060) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
PubChem CID115455060
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1F
InChIInChI=1S/C12H13FN2O3S/c13-11-2-1-10(5-9(11)6-14)19(17,18)15-7-12(8-16)3-4-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeyHDBFPERDLDNUFO-UHFFFAOYSA-N
XLogP0.75
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
2-[1-[(3-cyano-4-fluorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79844844
5-chloro-2-cyano-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115362906
3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104706009
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110416948
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide (CID 115455060) is 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide is N#Cc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide?
The InChIKey is HDBFPERDLDNUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-11-2-1-10(5-9(11)6-14)19(17,18)15-7-12(8-16)3-4-12/h1-2,5,15-16H,3-4,7-8H2.
What are the key properties of 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide has a molecular weight of 284.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide is sourced from PubChem (CID 115455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).