1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea

C15H18ClF3N2O3S — CID 167828931

IUPAC1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
SMILESCS(=O)(=O)[C@@H]1CCCCC1NC(=O)Nc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O3S/c1-25(23,24)13-5-3-2-4-11(13)20-14(22)21-12-8-9(16)6-7-10(12)15(17,18)19/h6-8,11,13H,2-5H2,1H3,(H2,20,21,22)/t11?,13-/m1/s1
InChIKeyZFPAGYCQJZPBOV-GLGOKHISSA-N
MW398.83 g/mol
LogP3.84
Rot. Bonds3

About 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea

1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea (PubChem CID 167828931) has the molecular formula C15H18ClF3N2O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
PubChem CID167828931
Molecular FormulaC15H18ClF3N2O3S
Molecular Weight398.83 g/mol
Exact Mass398.07
IUPAC Name1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
SMILESCS(=O)(=O)[C@@H]1CCCCC1NC(=O)Nc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O3S/c1-25(23,24)13-5-3-2-4-11(13)20-14(22)21-12-8-9(16)6-7-10(12)15(17,18)19/h6-8,11,13H,2-5H2,1H3,(H2,20,21,22)/t11?,13-/m1/s1
InChIKeyZFPAGYCQJZPBOV-GLGOKHISSA-N
XLogP3.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea (CID 167828931) is 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea is CS(=O)(=O)[C@@H]1CCCCC1NC(=O)Nc1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The InChIKey is ZFPAGYCQJZPBOV-GLGOKHISSA-N. The full InChI is InChI=1S/C15H18ClF3N2O3S/c1-25(23,24)13-5-3-2-4-11(13)20-14(22)21-12-8-9(16)6-7-10(12)15(17,18)19/h6-8,11,13H,2-5H2,1H3,(H2,20,21,22)/t11?,13-/m1/s1.
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea has a molecular weight of 398.83 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea is sourced from PubChem (CID 167828931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).