4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H12F3IN4O2S2 — CID 70099025

IUPAC4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3csc(I)n3)cc2)cc1
InChIInChI=1S/C19H12F3IN4O2S2/c20-19(21,22)17-9-16(12-3-1-11(2-4-12)15-10-30-18(23)25-15)27(26-17)13-5-7-14(8-6-13)31(24,28)29/h1-10H,(H2,24,28,29)
InChIKeyWPGNBDIXIYDQMW-UHFFFAOYSA-N
MW576.36 g/mol
LogP4.93
Rot. Bonds4

About 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 70099025) has the molecular formula C19H12F3IN4O2S2 and a molecular weight of 576.36 g/mol. Its IUPAC name is 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID70099025
Molecular FormulaC19H12F3IN4O2S2
Molecular Weight576.36 g/mol
Exact Mass575.94
IUPAC Name4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3csc(I)n3)cc2)cc1
InChIInChI=1S/C19H12F3IN4O2S2/c20-19(21,22)17-9-16(12-3-1-11(2-4-12)15-10-30-18(23)25-15)27(26-17)13-5-7-14(8-6-13)31(24,28)29/h1-10H,(H2,24,28,29)
InChIKeyWPGNBDIXIYDQMW-UHFFFAOYSA-N
XLogP4.93
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 70099025) is 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3csc(I)n3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is WPGNBDIXIYDQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3IN4O2S2/c20-19(21,22)17-9-16(12-3-1-11(2-4-12)15-10-30-18(23)25-15)27(26-17)13-5-7-14(8-6-13)31(24,28)29/h1-10H,(H2,24,28,29).
What are the key properties of 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 576.36 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 70099025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).