1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea

C10H12F3N3O3S — CID 47228704

IUPAC1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNS(=O)(=O)c1cccc(CNC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)6-16-9(17)15-5-7-2-1-3-8(4-7)20(14,18)19/h1-4H,5-6H2,(H2,14,18,19)(H2,15,16,17)
InChIKeyGCINPTDIRIKCBA-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.70
Rot. Bonds4

About 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47228704) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47228704
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNS(=O)(=O)c1cccc(CNC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)6-16-9(17)15-5-7-2-1-3-8(4-7)20(14,18)19/h1-4H,5-6H2,(H2,14,18,19)(H2,15,16,17)
InChIKeyGCINPTDIRIKCBA-UHFFFAOYSA-N
XLogP0.70
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47228704) is 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea is NS(=O)(=O)c1cccc(CNC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GCINPTDIRIKCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)6-16-9(17)15-5-7-2-1-3-8(4-7)20(14,18)19/h1-4H,5-6H2,(H2,14,18,19)(H2,15,16,17).
What are the key properties of 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 311.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-sulfamoylphenyl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47228704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).