4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid

C14H13F3N2O5S2 — CID 54007952

IUPAC4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1NS(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O5S2/c1-8-6-10(26(22,23)24)3-5-13(8)19-25(20,21)9-2-4-12(18)11(7-9)14(15,16)17/h2-7,19H,18H2,1H3,(H,22,23,24)
InChIKeyKQFPNBBAOJVVNJ-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.64
Rot. Bonds4

About 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid

4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid (PubChem CID 54007952) has the molecular formula C14H13F3N2O5S2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid
PubChem CID54007952
Molecular FormulaC14H13F3N2O5S2
Molecular Weight410.40 g/mol
Exact Mass410.02
IUPAC Name4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1NS(=O)(=O)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O5S2/c1-8-6-10(26(22,23)24)3-5-13(8)19-25(20,21)9-2-4-12(18)11(7-9)14(15,16)17/h2-7,19H,18H2,1H3,(H,22,23,24)
InChIKeyKQFPNBBAOJVVNJ-UHFFFAOYSA-N
XLogP2.64
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(4-bromo-2-methylphenyl)-3-fluorobenzenesulfonamide
CID 82844080
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
CID 87155483
4-amino-3-bromo-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 62058293
N-[4-amino-3-(trifluoromethyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 162674533
N-(4-amino-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 16774316
4-bromo-N-(2,5-dimethylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000614
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674287
4-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 104725769
4-amino-N-(4-chloro-2-iodophenyl)-3-methylbenzenesulfonamide
CID 107624554
N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 156833350
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
4-amino-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459200

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid (CID 54007952) is 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1NS(=O)(=O)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid?
The InChIKey is KQFPNBBAOJVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O5S2/c1-8-6-10(26(22,23)24)3-5-13(8)19-25(20,21)9-2-4-12(18)11(7-9)14(15,16)17/h2-7,19H,18H2,1H3,(H,22,23,24).
What are the key properties of 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid?
4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid has a molecular weight of 410.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 54007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).