1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea

C26H23F3N4O4S — CID 118951509

IUPAC1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O4S/c1-18-7-5-6-10-23(18)38(35,36)32-25(34)31-22(17-19-8-3-2-4-9-19)24-30-15-16-33(24)20-11-13-21(14-12-20)37-26(27,28)29/h2-16,22H,17H2,1H3,(H2,31,32,34)/t22-/m0/s1
InChIKeyBDQJOVADBADEPB-QFIPXVFZSA-N
MW544.56 g/mol
LogP5.05
Rot. Bonds8

About 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea

1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea (PubChem CID 118951509) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea
PubChem CID118951509
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O4S/c1-18-7-5-6-10-23(18)38(35,36)32-25(34)31-22(17-19-8-3-2-4-9-19)24-30-15-16-33(24)20-11-13-21(14-12-20)37-26(27,28)29/h2-16,22H,17H2,1H3,(H2,31,32,34)/t22-/m0/s1
InChIKeyBDQJOVADBADEPB-QFIPXVFZSA-N
XLogP5.05
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea (CID 118951509) is 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea?
The InChIKey is BDQJOVADBADEPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-18-7-5-6-10-23(18)38(35,36)32-25(34)31-22(17-19-8-3-2-4-9-19)24-30-15-16-33(24)20-11-13-21(14-12-20)37-26(27,28)29/h2-16,22H,17H2,1H3,(H2,31,32,34)/t22-/m0/s1.
What are the key properties of 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea?
1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea has a molecular weight of 544.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-3-[(1S)-2-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]ethyl]urea is sourced from PubChem (CID 118951509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).