3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide

C12H10F3N3O2S — CID 62809987

IUPAC3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O2S/c13-8-3-6(4-9(14)12(8)15)18-11-2-1-7(5-10(11)16)21(17,19)20/h1-5,18H,16H2,(H2,17,19,20)
InChIKeyONUSOWKFACLGID-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide

3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide (PubChem CID 62809987) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
PubChem CID62809987
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3N3O2S/c13-8-3-6(4-9(14)12(8)15)18-11-2-1-7(5-10(11)16)21(17,19)20/h1-5,18H,16H2,(H2,17,19,20)
InChIKeyONUSOWKFACLGID-UHFFFAOYSA-N
XLogP2.08
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2,4-difluoroanilino)benzenesulfonamide
CID 43153461
3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
CID 43438429
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
CID 43580501
3-amino-4-(2-bromoanilino)benzenesulfonamide
CID 43330972
3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
CID 43153447
1-N-(3-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448114
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
3-amino-4-(cyclopent-3-en-1-ylamino)benzenesulfonamide
CID 113474954

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide (CID 62809987) is 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide?
The InChIKey is ONUSOWKFACLGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-8-3-6(4-9(14)12(8)15)18-11-2-1-7(5-10(11)16)21(17,19)20/h1-5,18H,16H2,(H2,17,19,20).
What are the key properties of 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide?
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide has a molecular weight of 317.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide is sourced from PubChem (CID 62809987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).