[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate

C13H10F3N3O4S — CID 70684100

IUPAC[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C13H10F3N3O4S/c14-9-5-6-10(12(16)11(9)15)19-13(20)18-7-1-3-8(4-2-7)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
InChIKeyRZLWFYRRJBCINR-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.33
Rot. Bonds4

About [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate

[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate (PubChem CID 70684100) has the molecular formula C13H10F3N3O4S and a molecular weight of 361.30 g/mol. Its IUPAC name is [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate
PubChem CID70684100
Molecular FormulaC13H10F3N3O4S
Molecular Weight361.30 g/mol
Exact Mass361.03
IUPAC Name[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C13H10F3N3O4S/c14-9-5-6-10(12(16)11(9)15)19-13(20)18-7-1-3-8(4-2-7)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
InChIKeyRZLWFYRRJBCINR-UHFFFAOYSA-N
XLogP2.33
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate?
The IUPAC name of [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate (CID 70684100) is [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate.
What is the SMILES notation for [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate?
The canonical SMILES for [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate?
The InChIKey is RZLWFYRRJBCINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4S/c14-9-5-6-10(12(16)11(9)15)19-13(20)18-7-1-3-8(4-2-7)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20).
What are the key properties of [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate?
[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate has a molecular weight of 361.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl] sulfamate is sourced from PubChem (CID 70684100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).