3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid

C22H19F3N4O5S — CID 155531203

IUPAC3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H19F3N4O5S/c23-22(24,25)15-4-9-19(18(26)11-15)29-21(32)28-16-5-7-17(8-6-16)35(33,34)27-12-13-2-1-3-14(10-13)20(30)31/h1-11,27H,12,26H2,(H,30,31)(H2,28,29,32)
InChIKeyJTEDHMCAGAFOCW-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.11
Rot. Bonds7

About 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid

3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 155531203) has the molecular formula C22H19F3N4O5S and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID155531203
Molecular FormulaC22H19F3N4O5S
Molecular Weight508.48 g/mol
Exact Mass508.10
IUPAC Name3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H19F3N4O5S/c23-22(24,25)15-4-9-19(18(26)11-15)29-21(32)28-16-5-7-17(8-6-16)35(33,34)27-12-13-2-1-3-14(10-13)20(30)31/h1-11,27H,12,26H2,(H,30,31)(H2,28,29,32)
InChIKeyJTEDHMCAGAFOCW-UHFFFAOYSA-N
XLogP4.11
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid
CID 155556833
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
CID 171778581
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
N-(4-methylphenyl)-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060662

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid (CID 155531203) is 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid is Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is JTEDHMCAGAFOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5S/c23-22(24,25)15-4-9-19(18(26)11-15)29-21(32)28-16-5-7-17(8-6-16)35(33,34)27-12-13-2-1-3-14(10-13)20(30)31/h1-11,27H,12,26H2,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid?
3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 508.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 155531203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).