N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide

C28H22ClN3O3S — CID 70797332

IUPACN-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide
SMILESCc1cccc(-c2cc(S(C)(=O)=O)ccc2C(=O)Nc2ccc(Cl)c(-c3n[nH]c4ccccc34)c2)c1
InChIInChI=1S/C28H22ClN3O3S/c1-17-6-5-7-18(14-17)23-16-20(36(2,34)35)11-12-21(23)28(33)30-19-10-13-25(29)24(15-19)27-22-8-3-4-9-26(22)31-32-27/h3-16H,1-2H3,(H,30,33)(H,31,32)
InChIKeyOZSIAZKJTBLLMV-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.51
Rot. Bonds5

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

N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide (PubChem CID 70797332) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide
PubChem CID70797332
Molecular FormulaC28H22ClN3O3S
Molecular Weight516.02 g/mol
Exact Mass515.11
IUPAC NameN-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide
SMILESCc1cccc(-c2cc(S(C)(=O)=O)ccc2C(=O)Nc2ccc(Cl)c(-c3n[nH]c4ccccc34)c2)c1
InChIInChI=1S/C28H22ClN3O3S/c1-17-6-5-7-18(14-17)23-16-20(36(2,34)35)11-12-21(23)28(33)30-19-10-13-25(29)24(15-19)27-22-8-3-4-9-26(22)31-32-27/h3-16H,1-2H3,(H,30,33)(H,31,32)
InChIKeyOZSIAZKJTBLLMV-UHFFFAOYSA-N
XLogP6.51
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(4-chlorophenyl)-4-methylsulfonylbenzamide
CID 70797328
2-chloro-N-[3-(1H-indazol-3-yl)phenyl]-4-methylsulfonylbenzamide
CID 50914465
N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide
CID 50912983
2-(3-chlorophenyl)-N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 70797428
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(4-methoxy-3-methylphenyl)-4-methylsulfonylbenzamide
CID 70797287
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2,3-dichlorophenyl)-4-methylsulfonylbenzamide
CID 70797228
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(3-methoxy-2-methylphenyl)-4-methylsulfonylbenzamide
CID 70797280
2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
CID 70933669
2-(3-chloro-2-fluorophenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 70797233
2-chloro-N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 58006484
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-methylsulfonylbenzamide
CID 78792274
2-methyl-N-(3-methylphenyl)-5-methylsulfonylbenzamide
CID 9341567

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide (CID 70797332) is N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide is Cc1cccc(-c2cc(S(C)(=O)=O)ccc2C(=O)Nc2ccc(Cl)c(-c3n[nH]c4ccccc34)c2)c1.
What is the InChIKey of N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide?
The InChIKey is OZSIAZKJTBLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-17-6-5-7-18(14-17)23-16-20(36(2,34)35)11-12-21(23)28(33)30-19-10-13-25(29)24(15-19)27-22-8-3-4-9-26(22)31-32-27/h3-16H,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide?
N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide has a molecular weight of 516.02 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 70797332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).