4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

C12H19FN2O3S — CID 62525141

IUPAC4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-3-12(4-2,8-16)15-19(17,18)11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8,14H2,1-2H3
InChIKeyKIWWSCLQCNZFRR-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.24
Rot. Bonds6

About 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 62525141) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
PubChem CID62525141
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H19FN2O3S/c1-3-12(4-2,8-16)15-19(17,18)11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8,14H2,1-2H3
InChIKeyKIWWSCLQCNZFRR-UHFFFAOYSA-N
XLogP1.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.24
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

4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 107843632
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
4-amino-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165228
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
5-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65206847
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
4-amino-2,6-dibromo-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62523961
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (CID 62525141) is 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is KIWWSCLQCNZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-3-12(4-2,8-16)15-19(17,18)11-6-5-9(14)7-10(11)13/h5-7,15-16H,3-4,8,14H2,1-2H3.
What are the key properties of 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 62525141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).