1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

C26H28F3N3O3S — CID 19024424

IUPAC1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)N(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O3S/c1-3-4-17-32(25(33)31(2)23-11-7-6-10-22(23)26(27,28)29)18-19-13-15-20(16-14-19)21-9-5-8-12-24(21)36(30,34)35/h5-16H,3-4,17-18H2,1-2H3,(H2,30,34,35)
InChIKeyKFTINEONBLTZHU-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.88
Rot. Bonds8

About 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 19024424) has the molecular formula C26H28F3N3O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID19024424
Molecular FormulaC26H28F3N3O3S
Molecular Weight519.59 g/mol
Exact Mass519.18
IUPAC Name1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)N(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O3S/c1-3-4-17-32(25(33)31(2)23-11-7-6-10-22(23)26(27,28)29)18-19-13-15-20(16-14-19)21-9-5-8-12-24(21)36(30,34)35/h5-16H,3-4,17-18H2,1-2H3,(H2,30,34,35)
InChIKeyKFTINEONBLTZHU-UHFFFAOYSA-N
XLogP5.88
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 19024424) is 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)N(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KFTINEONBLTZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3S/c1-3-4-17-32(25(33)31(2)23-11-7-6-10-22(23)26(27,28)29)18-19-13-15-20(16-14-19)21-9-5-8-12-24(21)36(30,34)35/h5-16H,3-4,17-18H2,1-2H3,(H2,30,34,35).
What are the key properties of 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 519.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19024424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).