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

C30H36F3N3O3S — CID 19024460

IUPAC1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1)C(=O)N(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H36F3N3O3S/c1-6-7-20-36(28(37)35(5)26-14-10-9-13-25(26)30(31,32)33)21-22-16-18-23(19-17-22)24-12-8-11-15-27(24)40(38,39)34-29(2,3)4/h8-19,34H,6-7,20-21H2,1-5H3
InChIKeyKLJXXBFOCDRNAR-UHFFFAOYSA-N
MW575.70 g/mol
LogP7.31
Rot. Bonds9

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

1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 19024460) has the molecular formula C30H36F3N3O3S and a molecular weight of 575.70 g/mol. Its IUPAC name is 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID19024460
Molecular FormulaC30H36F3N3O3S
Molecular Weight575.70 g/mol
Exact Mass575.24
IUPAC Name1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1)C(=O)N(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C30H36F3N3O3S/c1-6-7-20-36(28(37)35(5)26-14-10-9-13-25(26)30(31,32)33)21-22-16-18-23(19-17-22)24-12-8-11-15-27(24)40(38,39)34-29(2,3)4/h8-19,34H,6-7,20-21H2,1-5H3
InChIKeyKLJXXBFOCDRNAR-UHFFFAOYSA-N
XLogP7.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 19024460) is 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea is CCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1)C(=O)N(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KLJXXBFOCDRNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O3S/c1-6-7-20-36(28(37)35(5)26-14-10-9-13-25(26)30(31,32)33)21-22-16-18-23(19-17-22)24-12-8-11-15-27(24)40(38,39)34-29(2,3)4/h8-19,34H,6-7,20-21H2,1-5H3.
What are the key properties of 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 575.70 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19024460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).