3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

C25H21ClFN3O3S — CID 134522880

IUPAC3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-5-16(25(31)28-18-11-13-34(32,33)14-12-18)15-23(21)30(29-24)19-8-6-17(27)7-9-19/h1-10,15,18H,11-14H2,(H,28,31)
InChIKeyXSLKOTQFOUADLX-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.79
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522880) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522880
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-5-16(25(31)28-18-11-13-34(32,33)14-12-18)15-23(21)30(29-24)19-8-6-17(27)7-9-19/h1-10,15,18H,11-14H2,(H,28,31)
InChIKeyXSLKOTQFOUADLX-UHFFFAOYSA-N
XLogP4.79
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522880) is 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is O=C(NC1CCS(=O)(=O)CC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is XSLKOTQFOUADLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c26-22-4-2-1-3-20(22)24-21-10-5-16(25(31)28-18-11-13-34(32,33)14-12-18)15-23(21)30(29-24)19-8-6-17(27)7-9-19/h1-10,15,18H,11-14H2,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(1,1-dioxothian-4-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).