1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea

C10H12F3N3O6S2 — CID 167835757

IUPAC1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCCO)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H12F3N3O6S2/c11-10(12,13)23(19,20)8-5-6(24(14,21)22)1-2-7(8)16-9(18)15-3-4-17/h1-2,5,17H,3-4H2,(H2,14,21,22)(H2,15,16,18)
InChIKeyPNBMMYVIYDDVTP-UHFFFAOYSA-N
MW391.35 g/mol
LogP-0.26
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea

1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea (PubChem CID 167835757) has the molecular formula C10H12F3N3O6S2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea
PubChem CID167835757
Molecular FormulaC10H12F3N3O6S2
Molecular Weight391.35 g/mol
Exact Mass391.01
IUPAC Name1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCCO)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H12F3N3O6S2/c11-10(12,13)23(19,20)8-5-6(24(14,21)22)1-2-7(8)16-9(18)15-3-4-17/h1-2,5,17H,3-4H2,(H2,14,21,22)(H2,15,16,18)
InChIKeyPNBMMYVIYDDVTP-UHFFFAOYSA-N
XLogP-0.26
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-propyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea
CID 166400127
4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 67170062
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
3,3,3-trifluoro-N-(2-methyl-5-sulfamoylphenyl)propanamide
CID 61130873
N-(2-fluoro-4-sulfamoylphenyl)-3,3-dimethylbutanamide
CID 43246651
N-(2-hydroxyethyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508767
3-fluoro-4-(4-hydroxybutylamino)benzenesulfonamide
CID 106842759
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
1-(2,4-dimethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989677
4-(oxan-3-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 166652666
4-(4-oxa-1-azabicyclo[3.1.0]hexan-5-ylmethylamino)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 174689558
1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
CID 14868379

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea (CID 167835757) is 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea is NS(=O)(=O)c1ccc(NC(=O)NCCO)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea?
The InChIKey is PNBMMYVIYDDVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O6S2/c11-10(12,13)23(19,20)8-5-6(24(14,21)22)1-2-7(8)16-9(18)15-3-4-17/h1-2,5,17H,3-4H2,(H2,14,21,22)(H2,15,16,18).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea?
1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea has a molecular weight of 391.35 g/mol, XLogP of -0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)phenyl]urea is sourced from PubChem (CID 167835757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).