N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide

C24H18ClFN2O3S — CID 50913266

IUPACN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H18ClFN2O3S/c1-32(30,31)18-9-10-19(20(14-18)15-4-6-16(26)7-5-15)24(29)28-17-8-11-22(25)21(13-17)23-3-2-12-27-23/h2-14,27H,1H3,(H,28,29)
InChIKeyMUSCNHULDZBOKU-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.80
Rot. Bonds5

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

N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide (PubChem CID 50913266) has the molecular formula C24H18ClFN2O3S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide
PubChem CID50913266
Molecular FormulaC24H18ClFN2O3S
Molecular Weight468.94 g/mol
Exact Mass468.07
IUPAC NameN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H18ClFN2O3S/c1-32(30,31)18-9-10-19(20(14-18)15-4-6-16(26)7-5-15)24(29)28-17-8-11-22(25)21(13-17)23-3-2-12-27-23/h2-14,27H,1H3,(H,28,29)
InChIKeyMUSCNHULDZBOKU-UHFFFAOYSA-N
XLogP5.80
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide (CID 50913266) is N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide?
The InChIKey is MUSCNHULDZBOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3S/c1-32(30,31)18-9-10-19(20(14-18)15-4-6-16(26)7-5-15)24(29)28-17-8-11-22(25)21(13-17)23-3-2-12-27-23/h2-14,27H,1H3,(H,28,29).
What are the key properties of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide?
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide has a molecular weight of 468.94 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 50913266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).