4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide

C23H14ClN5O3S — CID 122458632

IUPAC4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3cccc(C#N)c3)c3cc(Cl)ccc32)c(C#N)c1
InChIInChI=1S/C23H14ClN5O3S/c1-33(31,32)28-23(30)16-5-7-20(17(10-16)13-26)29-21-8-6-18(24)11-19(21)22(27-29)15-4-2-3-14(9-15)12-25/h2-11H,1H3,(H,28,30)
InChIKeySECYMPTUBKLYHN-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.78
Rot. Bonds4

About 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide

4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide (PubChem CID 122458632) has the molecular formula C23H14ClN5O3S and a molecular weight of 475.92 g/mol. Its IUPAC name is 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
PubChem CID122458632
Molecular FormulaC23H14ClN5O3S
Molecular Weight475.92 g/mol
Exact Mass475.05
IUPAC Name4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3cccc(C#N)c3)c3cc(Cl)ccc32)c(C#N)c1
InChIInChI=1S/C23H14ClN5O3S/c1-33(31,32)28-23(30)16-5-7-20(17(10-16)13-26)29-21-8-6-18(24)11-19(21)22(27-29)15-4-2-3-14(9-15)12-25/h2-11H,1H3,(H,28,30)
InChIKeySECYMPTUBKLYHN-UHFFFAOYSA-N
XLogP3.78
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide (CID 122458632) is 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-n2nc(-c3cccc(C#N)c3)c3cc(Cl)ccc32)c(C#N)c1.
What is the InChIKey of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
The InChIKey is SECYMPTUBKLYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O3S/c1-33(31,32)28-23(30)16-5-7-20(17(10-16)13-26)29-21-8-6-18(24)11-19(21)22(27-29)15-4-2-3-14(9-15)12-25/h2-11H,1H3,(H,28,30).
What are the key properties of 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide?
4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide has a molecular weight of 475.92 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(3-cyanophenyl)indazol-1-yl]-3-cyano-N-methylsulfonylbenzamide is sourced from PubChem (CID 122458632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).