1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea

C11H13F3N2O3S — CID 23548369

IUPAC1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
SMILESCC(C)NC(=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3S/c1-7(2)15-10(17)16-20(18,19)9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyNNRKEDIDLNPRIW-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.10
Rot. Bonds3

About 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea

1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 23548369) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID23548369
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
SMILESCC(C)NC(=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3S/c1-7(2)15-10(17)16-20(18,19)9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyNNRKEDIDLNPRIW-UHFFFAOYSA-N
XLogP2.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea (CID 23548369) is 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea is CC(C)NC(=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is NNRKEDIDLNPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-7(2)15-10(17)16-20(18,19)9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea?
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 310.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 23548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).