[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate

C14H11F3N2O4S — CID 10970426

IUPAC[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate
SMILESNc1ccccc1NC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O4S/c15-14(16,17)24(21,22)23-12-8-4-1-5-9(12)13(20)19-11-7-3-2-6-10(11)18/h1-8H,18H2,(H,19,20)
InChIKeyNVGQGZRRWKHURN-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.75
Rot. Bonds4

About [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate

[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 10970426) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID10970426
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate
SMILESNc1ccccc1NC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O4S/c15-14(16,17)24(21,22)23-12-8-4-1-5-9(12)13(20)19-11-7-3-2-6-10(11)18/h1-8H,18H2,(H,19,20)
InChIKeyNVGQGZRRWKHURN-UHFFFAOYSA-N
XLogP2.75
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-2-chlorobenzamide
CID 684680
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 16775181
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
[2-[(2-aminobenzoyl)amino]phenyl]carbamic acid
CID 69256283
N-(2-aminophenyl)-4-fluoro-2-hydroxybenzamide
CID 107012970
2-methyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17395074
2-amino-N-[2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]phenyl]benzamide
CID 71601154
N-(2-aminophenyl)-4-methylthiophene-3-carboxamide
CID 79802569
[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate
CID 91518580
N-(2-aminophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43605598
1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid
CID 177295076
N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
CID 45256999

Frequently Asked Questions

What is the IUPAC name of [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate (CID 10970426) is [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate is Nc1ccccc1NC(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NVGQGZRRWKHURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c15-14(16,17)24(21,22)23-12-8-4-1-5-9(12)13(20)19-11-7-3-2-6-10(11)18/h1-8H,18H2,(H,19,20).
What are the key properties of [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate?
[2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 360.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-aminophenyl)carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10970426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).