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

C25H22ClN3O3S — CID 50912983

IUPACN-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(S(C)(=O)=O)ccc2C(=O)Nc2ccc(Cl)c(-c3ccn(C)n3)c2)cc1
InChIInChI=1S/C25H22ClN3O3S/c1-16-4-6-17(7-5-16)21-15-19(33(3,31)32)9-10-20(21)25(30)27-18-8-11-23(26)22(14-18)24-12-13-29(2)28-24/h4-15H,1-3H3,(H,27,30)
InChIKeyFFFTXVYTBIQFMJ-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.37
Rot. Bonds5

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

N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide (PubChem CID 50912983) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide
PubChem CID50912983
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC NameN-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(S(C)(=O)=O)ccc2C(=O)Nc2ccc(Cl)c(-c3ccn(C)n3)c2)cc1
InChIInChI=1S/C25H22ClN3O3S/c1-16-4-6-17(7-5-16)21-15-19(33(3,31)32)9-10-20(21)25(30)27-18-8-11-23(26)22(14-18)24-12-13-29(2)28-24/h4-15H,1-3H3,(H,27,30)
InChIKeyFFFTXVYTBIQFMJ-UHFFFAOYSA-N
XLogP5.37
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-pyridin-2-ylphenyl)-2-(4-methoxy-3-methylphenyl)-4-methylsulfonylbenzamide
CID 70797287
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide
CID 70797332
N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(4-chlorophenyl)-4-methylsulfonylbenzamide
CID 70797328
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
N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 58227030
2-(3-chloro-2-fluorophenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 70797233
2-(3-chlorophenyl)-N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 70797428
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzamide
CID 70797407
2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide
CID 91971550
2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide (CID 50912983) is N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide is Cc1ccc(-c2cc(S(C)(=O)=O)ccc2C(=O)Nc2ccc(Cl)c(-c3ccn(C)n3)c2)cc1.
What is the InChIKey of N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide?
The InChIKey is FFFTXVYTBIQFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-16-4-6-17(7-5-16)21-15-19(33(3,31)32)9-10-20(21)25(30)27-18-8-11-23(26)22(14-18)24-12-13-29(2)28-24/h4-15H,1-3H3,(H,27,30).
What are the key properties of N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide?
N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide has a molecular weight of 479.99 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 50912983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).