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QSZYZCWARIKLJC-UHFFFAOYSA-N

C18H22ClF3N4O3S — CID 151643438

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C18H22ClF3N4O3S/c1-10(2)14-5-12(19)6-15(11(3)4)16(14)24-17(27)25-30(28,29)13-7-23-26(8-13)9-18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H2,24,25,27)
InChIKeyQSZYZCWARIKLJC-UHFFFAOYSA-N
MW466.91 g/mol
LogP4.86
Rot. Bonds6

About QSZYZCWARIKLJC-UHFFFAOYSA-N

QSZYZCWARIKLJC-UHFFFAOYSA-N (PubChem CID 151643438) has the molecular formula C18H22ClF3N4O3S and a molecular weight of 466.91 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea.

Molecular Properties

Compound NameQSZYZCWARIKLJC-UHFFFAOYSA-N
PubChem CID151643438
Molecular FormulaC18H22ClF3N4O3S
Molecular Weight466.91 g/mol
Exact Mass466.11
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C18H22ClF3N4O3S/c1-10(2)14-5-12(19)6-15(11(3)4)16(14)24-17(27)25-30(28,29)13-7-23-26(8-13)9-18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H2,24,25,27)
InChIKeyQSZYZCWARIKLJC-UHFFFAOYSA-N
XLogP4.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of QSZYZCWARIKLJC-UHFFFAOYSA-N?
The IUPAC name of QSZYZCWARIKLJC-UHFFFAOYSA-N (CID 151643438) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea.
What is the SMILES notation for QSZYZCWARIKLJC-UHFFFAOYSA-N?
The canonical SMILES for QSZYZCWARIKLJC-UHFFFAOYSA-N is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of QSZYZCWARIKLJC-UHFFFAOYSA-N?
The InChIKey is QSZYZCWARIKLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N4O3S/c1-10(2)14-5-12(19)6-15(11(3)4)16(14)24-17(27)25-30(28,29)13-7-23-26(8-13)9-18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H2,24,25,27).
What are the key properties of QSZYZCWARIKLJC-UHFFFAOYSA-N?
QSZYZCWARIKLJC-UHFFFAOYSA-N has a molecular weight of 466.91 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for QSZYZCWARIKLJC-UHFFFAOYSA-N is sourced from PubChem (CID 151643438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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