4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide

C13H21FN2O3S — CID 106287531

IUPAC4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
SMILESCCC(CC)C(O)CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C13H21FN2O3S/c1-3-9(4-2)13(17)8-16-12-6-5-10(7-11(12)14)20(15,18)19/h5-7,9,13,16-17H,3-4,8H2,1-2H3,(H2,15,18,19)
InChIKeyAKRHKSMMKSGMKR-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.68
Rot. Bonds7

About 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide

4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide (PubChem CID 106287531) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
PubChem CID106287531
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
SMILESCCC(CC)C(O)CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C13H21FN2O3S/c1-3-9(4-2)13(17)8-16-12-6-5-10(7-11(12)14)20(15,18)19/h5-7,9,13,16-17H,3-4,8H2,1-2H3,(H2,15,18,19)
InChIKeyAKRHKSMMKSGMKR-UHFFFAOYSA-N
XLogP1.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-[(3-ethyl-2-hydroxypentyl)amino]benzenesulfonamide
CID 106284247
4-(2,3-dimethylbutylamino)-3-fluorobenzenesulfonamide
CID 64599794
3-fluoro-4-[2-(2-hydroxyethyl)pentylamino]benzenesulfonamide
CID 106115793
3-fluoro-4-(propylamino)benzenesulfonamide
CID 60713095
3-fluoro-4-(2-phenylpropylamino)benzenesulfonamide
CID 115576985
2-amino-3-[(3-ethyl-2-hydroxypentyl)amino]benzenesulfonamide
CID 106284293
4-[(2-amino-2-methylpropyl)amino]-3-fluorobenzenesulfonamide
CID 115303754
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66180002
5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
CID 106284357
4-(2-ethoxyethylamino)-3-fluorobenzenesulfonamide
CID 60965986
1,1-diethyl-3-(2-fluoro-4-sulfamoylphenyl)urea
CID 79162190
4-[(2-ethylphenyl)methylamino]-3-fluorobenzenesulfonamide
CID 64693654

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide (CID 106287531) is 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide is CCC(CC)C(O)CNc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide?
The InChIKey is AKRHKSMMKSGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-3-9(4-2)13(17)8-16-12-6-5-10(7-11(12)14)20(15,18)19/h5-7,9,13,16-17H,3-4,8H2,1-2H3,(H2,15,18,19).
What are the key properties of 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide?
4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 106287531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).