2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid

C14H11F3N2O4S — CID 155294955

IUPAC2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H11F3N2O4S/c15-14(16,17)9-5-7-10(8-6-9)18-13(20)19-11-3-1-2-4-12(11)24(21,22)23/h1-8H,(H2,18,19,20)(H,21,22,23)
InChIKeyDFWQHZOWHIDPBX-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.60
Rot. Bonds3

About 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid

2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid (PubChem CID 155294955) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
PubChem CID155294955
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H11F3N2O4S/c15-14(16,17)9-5-7-10(8-6-9)18-13(20)19-11-3-1-2-4-12(11)24(21,22)23/h1-8H,(H2,18,19,20)(H,21,22,23)
InChIKeyDFWQHZOWHIDPBX-UHFFFAOYSA-N
XLogP3.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123
1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 101497992
1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
CID 139168917
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid (CID 155294955) is 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is DFWQHZOWHIDPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c15-14(16,17)9-5-7-10(8-6-9)18-13(20)19-11-3-1-2-4-12(11)24(21,22)23/h1-8H,(H2,18,19,20)(H,21,22,23).
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid?
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 360.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 155294955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).