4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide

C13H12ClFN2O3S — CID 107694382

IUPAC4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(NCc2cc(F)ccc2O)c1
InChIInChI=1S/C13H12ClFN2O3S/c14-11-3-2-10(21(16,19)20)6-12(11)17-7-8-5-9(15)1-4-13(8)18/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyKMCSJCXWQUCBSU-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.44
Rot. Bonds4

About 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide

4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 107694382) has the molecular formula C13H12ClFN2O3S and a molecular weight of 330.77 g/mol. Its IUPAC name is 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID107694382
Molecular FormulaC13H12ClFN2O3S
Molecular Weight330.77 g/mol
Exact Mass330.02
IUPAC Name4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(NCc2cc(F)ccc2O)c1
InChIInChI=1S/C13H12ClFN2O3S/c14-11-3-2-10(21(16,19)20)6-12(11)17-7-8-5-9(15)1-4-13(8)18/h1-6,17-18H,7H2,(H2,16,19,20)
InChIKeyKMCSJCXWQUCBSU-UHFFFAOYSA-N
XLogP2.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[(2,4-difluorophenyl)methylamino]benzenesulfonamide
CID 43745797
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
4-chloro-3-[(2,3-difluorophenyl)methylamino]benzenesulfonamide
CID 63668069
3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
CID 107694407
4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzenesulfonamide
CID 43791004
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
4-chloro-3-[(4-methoxyphenyl)methylamino]benzenesulfonamide
CID 43745796
2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
CID 107527486
[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 107694380
5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
CID 104608578

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide (CID 107694382) is 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(Cl)c(NCc2cc(F)ccc2O)c1.
What is the InChIKey of 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is KMCSJCXWQUCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3S/c14-11-3-2-10(21(16,19)20)6-12(11)17-7-8-5-9(15)1-4-13(8)18/h1-6,17-18H,7H2,(H2,16,19,20).
What are the key properties of 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide?
4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 330.77 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 107694382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).