2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene

C13H12F3N3O2S — CID 11244423

IUPAC2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene
SMILESNc1cc(-c2ccc(NS(N)(=O)=O)cc2)ccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)11-6-3-9(7-12(11)17)8-1-4-10(5-2-8)19-22(18,20)21/h1-7,19H,17H2,(H2,18,20,21)
InChIKeyORSPNYKBWOPBLZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.57
Rot. Bonds3

About 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene

2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene (PubChem CID 11244423) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene
PubChem CID11244423
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene
SMILESNc1cc(-c2ccc(NS(N)(=O)=O)cc2)ccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)11-6-3-9(7-12(11)17)8-1-4-10(5-2-8)19-22(18,20)21/h1-7,19H,17H2,(H2,18,20,21)
InChIKeyORSPNYKBWOPBLZ-UHFFFAOYSA-N
XLogP2.57
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene (CID 11244423) is 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene is Nc1cc(-c2ccc(NS(N)(=O)=O)cc2)ccc1C(F)(F)F.
What is the InChIKey of 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene?
The InChIKey is ORSPNYKBWOPBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c14-13(15,16)11-6-3-9(7-12(11)17)8-1-4-10(5-2-8)19-22(18,20)21/h1-7,19H,17H2,(H2,18,20,21).
What are the key properties of 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene?
2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene has a molecular weight of 331.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(sulfamoylamino)phenyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 11244423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).