5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide

C22H16Cl2FN3O3S — CID 160591998

IUPAC5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCc1ccc(-c2nn(-c3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C22H16Cl2FN3O3S/c1-12-3-5-13(6-4-12)21-16-9-14(23)7-8-19(16)28(26-21)20-11-18(25)15(10-17(20)24)22(29)27-32(2,30)31/h3-11H,1-2H3,(H,27,29)
InChIKeyRDDMXNBBTHERBL-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.14
Rot. Bonds4

About 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide

5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 160591998) has the molecular formula C22H16Cl2FN3O3S and a molecular weight of 492.36 g/mol. Its IUPAC name is 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID160591998
Molecular FormulaC22H16Cl2FN3O3S
Molecular Weight492.36 g/mol
Exact Mass491.03
IUPAC Name5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCc1ccc(-c2nn(-c3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C22H16Cl2FN3O3S/c1-12-3-5-13(6-4-12)21-16-9-14(23)7-8-19(16)28(26-21)20-11-18(25)15(10-17(20)24)22(29)27-32(2,30)31/h3-11H,1-2H3,(H,27,29)
InChIKeyRDDMXNBBTHERBL-UHFFFAOYSA-N
XLogP5.14
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide (CID 160591998) is 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide is Cc1ccc(-c2nn(-c3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is RDDMXNBBTHERBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3S/c1-12-3-5-13(6-4-12)21-16-9-14(23)7-8-19(16)28(26-21)20-11-18(25)15(10-17(20)24)22(29)27-32(2,30)31/h3-11H,1-2H3,(H,27,29).
What are the key properties of 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 492.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-chloro-3-(4-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 160591998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).