1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea

C15H12ClF3N6O3S — CID 90125196

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NS(=O)(=O)c1ccc(N2CN=NN2)cc1
InChIInChI=1S/C15H12ClF3N6O3S/c16-13-6-1-9(7-12(13)15(17,18)19)21-14(26)22-29(27,28)11-4-2-10(3-5-11)25-8-20-23-24-25/h1-7H,8H2,(H,20,24)(H2,21,22,26)
InChIKeyOKKXWCKPUFSQOU-UHFFFAOYSA-N
MW448.81 g/mol
LogP3.52
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea (PubChem CID 90125196) has the molecular formula C15H12ClF3N6O3S and a molecular weight of 448.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea
PubChem CID90125196
Molecular FormulaC15H12ClF3N6O3S
Molecular Weight448.81 g/mol
Exact Mass448.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NS(=O)(=O)c1ccc(N2CN=NN2)cc1
InChIInChI=1S/C15H12ClF3N6O3S/c16-13-6-1-9(7-12(13)15(17,18)19)21-14(26)22-29(27,28)11-4-2-10(3-5-11)25-8-20-23-24-25/h1-7H,8H2,(H,20,24)(H2,21,22,26)
InChIKeyOKKXWCKPUFSQOU-UHFFFAOYSA-N
XLogP3.52
TPSA115.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.81
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea (CID 90125196) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NS(=O)(=O)c1ccc(N2CN=NN2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea?
The InChIKey is OKKXWCKPUFSQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N6O3S/c16-13-6-1-9(7-12(13)15(17,18)19)21-14(26)22-29(27,28)11-4-2-10(3-5-11)25-8-20-23-24-25/h1-7H,8H2,(H,20,24)(H2,21,22,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea has a molecular weight of 448.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2,5-dihydrotetrazol-1-yl)phenyl]sulfonylurea is sourced from PubChem (CID 90125196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).