3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide

C12H17FN2O3S — CID 114755713

IUPAC3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2(CCO)CC2)ccc1F
InChIInChI=1S/C12H17FN2O3S/c13-10-2-1-9(7-11(10)14)19(17,18)15-8-12(3-4-12)5-6-16/h1-2,7,15-16H,3-6,8,14H2
InChIKeyVKSJSEZUDJZRIT-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.85
Rot. Bonds6

About 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide

3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide (PubChem CID 114755713) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
PubChem CID114755713
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2(CCO)CC2)ccc1F
InChIInChI=1S/C12H17FN2O3S/c13-10-2-1-9(7-11(10)14)19(17,18)15-8-12(3-4-12)5-6-16/h1-2,7,15-16H,3-6,8,14H2
InChIKeyVKSJSEZUDJZRIT-UHFFFAOYSA-N
XLogP0.85
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
3-amino-2,4-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 107343940
4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 114099078
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 114749922
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 107162958
2-amino-4,6-dichloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755747
2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755973
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115455060
4-amino-2,6-dichloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755685
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66091028
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62527592

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide (CID 114755713) is 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCC2(CCO)CC2)ccc1F.
What is the InChIKey of 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
The InChIKey is VKSJSEZUDJZRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c13-10-2-1-9(7-11(10)14)19(17,18)15-8-12(3-4-12)5-6-16/h1-2,7,15-16H,3-6,8,14H2.
What are the key properties of 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide?
3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide is sourced from PubChem (CID 114755713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).