3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide

C19H15FN2O5S — CID 44579541

IUPAC3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc(F)c(-c3c(O)ccc4c3OCO4)c2)c1
InChIInChI=1S/C19H15FN2O5S/c20-15-5-4-12(22-28(24,25)13-3-1-2-11(21)8-13)9-14(15)18-16(23)6-7-17-19(18)27-10-26-17/h1-9,22-23H,10,21H2
InChIKeyUDOBZKFDTAISGE-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.31
Rot. Bonds4

About 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide

3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide (PubChem CID 44579541) has the molecular formula C19H15FN2O5S and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide
PubChem CID44579541
Molecular FormulaC19H15FN2O5S
Molecular Weight402.40 g/mol
Exact Mass402.07
IUPAC Name3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc(F)c(-c3c(O)ccc4c3OCO4)c2)c1
InChIInChI=1S/C19H15FN2O5S/c20-15-5-4-12(22-28(24,25)13-3-1-2-11(21)8-13)9-14(15)18-16(23)6-7-17-19(18)27-10-26-17/h1-9,22-23H,10,21H2
InChIKeyUDOBZKFDTAISGE-UHFFFAOYSA-N
XLogP3.31
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
3-amino-N-[3-chloro-4-(dimethylamino)phenyl]benzenesulfonamide
CID 61111543
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(1,3-benzodioxol-5-yl)-3,5-difluorobenzenesulfonamide
CID 26951283
3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide
CID 19691907
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660595
N-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9313924
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
3-(1,3-benzodioxol-5-ylsulfamoyl)-N-piperidin-1-ylbenzamide
CID 9271915

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide (CID 44579541) is 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2ccc(F)c(-c3c(O)ccc4c3OCO4)c2)c1.
What is the InChIKey of 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is UDOBZKFDTAISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5S/c20-15-5-4-12(22-28(24,25)13-3-1-2-11(21)8-13)9-14(15)18-16(23)6-7-17-19(18)27-10-26-17/h1-9,22-23H,10,21H2.
What are the key properties of 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide?
3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 402.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-fluoro-3-(5-hydroxy-1,3-benzodioxol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 44579541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).