[4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate

C13H10BrF2N3O4S — CID 70692552

IUPAC[4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIInChI=1S/C13H10BrF2N3O4S/c14-10-5-7(15)6-11(16)12(10)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
InChIKeyJQNKTKMEJUJUJM-UHFFFAOYSA-N
MW422.21 g/mol
LogP2.95
Rot. Bonds4

About [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate

[4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate (PubChem CID 70692552) has the molecular formula C13H10BrF2N3O4S and a molecular weight of 422.21 g/mol. Its IUPAC name is [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate
PubChem CID70692552
Molecular FormulaC13H10BrF2N3O4S
Molecular Weight422.21 g/mol
Exact Mass420.95
IUPAC Name[4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIInChI=1S/C13H10BrF2N3O4S/c14-10-5-7(15)6-11(16)12(10)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
InChIKeyJQNKTKMEJUJUJM-UHFFFAOYSA-N
XLogP2.95
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate?
The IUPAC name of [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate (CID 70692552) is [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate.
What is the SMILES notation for [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate?
The canonical SMILES for [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1.
What is the InChIKey of [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate?
The InChIKey is JQNKTKMEJUJUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3O4S/c14-10-5-7(15)6-11(16)12(10)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20).
What are the key properties of [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate?
[4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate has a molecular weight of 422.21 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]phenyl] sulfamate is sourced from PubChem (CID 70692552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).