2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide

C13H13F2N3O2S — CID 115992748

IUPAC2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
SMILESNc1c(NCc2cc(F)ccc2F)cccc1S(N)(=O)=O
InChIInChI=1S/C13H13F2N3O2S/c14-9-4-5-10(15)8(6-9)7-18-11-2-1-3-12(13(11)16)21(17,19)20/h1-6,18H,7,16H2,(H2,17,19,20)
InChIKeyVGILRRXPFBPPEL-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.81
Rot. Bonds4

About 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide

2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide (PubChem CID 115992748) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
PubChem CID115992748
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
SMILESNc1c(NCc2cc(F)ccc2F)cccc1S(N)(=O)=O
InChIInChI=1S/C13H13F2N3O2S/c14-9-4-5-10(15)8(6-9)7-18-11-2-1-3-12(13(11)16)21(17,19)20/h1-6,18H,7,16H2,(H2,17,19,20)
InChIKeyVGILRRXPFBPPEL-UHFFFAOYSA-N
XLogP1.81
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.81
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

2-amino-3-(2,5-difluoroanilino)benzenesulfonamide
CID 115992299
3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
CID 107694407
2-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 115992788
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
5-[(2,5-difluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 43312702
2-amino-3-(4-fluoro-2-iodoanilino)benzenesulfonamide
CID 115992857
2-N-[(2,5-difluorophenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 112740496
2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
CID 115992341
N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 78901267
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline
CID 81187654

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide (CID 115992748) is 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide is Nc1c(NCc2cc(F)ccc2F)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is VGILRRXPFBPPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c14-9-4-5-10(15)8(6-9)7-18-11-2-1-3-12(13(11)16)21(17,19)20/h1-6,18H,7,16H2,(H2,17,19,20).
What are the key properties of 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide?
2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 115992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).