3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

C12H19FN2O3S — CID 61111452

IUPAC3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H19FN2O3S/c1-2-3-6-15(7-8-16)19(17,18)10-4-5-11(13)12(14)9-10/h4-5,9,16H,2-3,6-8,14H2,1H3
InChIKeyKQNDQGCDVHOBDY-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.19
Rot. Bonds7

About 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 61111452) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID61111452
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H19FN2O3S/c1-2-3-6-15(7-8-16)19(17,18)10-4-5-11(13)12(14)9-10/h4-5,9,16H,2-3,6-8,14H2,1H3
InChIKeyKQNDQGCDVHOBDY-UHFFFAOYSA-N
XLogP1.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016
4-bromo-N-butyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 103833721
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
4-bromo-3-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 103834154
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
N-butyl-3,5-dichloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448011
5-amino-2-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140112
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
5-amino-N,N-dibutyl-2,4-difluorobenzenesulfonamide
CID 28982353

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (CID 61111452) is 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is CCCCN(CCO)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is KQNDQGCDVHOBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-2-3-6-15(7-8-16)19(17,18)10-4-5-11(13)12(14)9-10/h4-5,9,16H,2-3,6-8,14H2,1H3.
What are the key properties of 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 61111452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).