N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide

C25H21ClN2O2S — CID 123655059

IUPACN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide
SMILESCOc1cccc(-c2cc(SC)ccc2C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c1
InChIInChI=1S/C25H21ClN2O2S/c1-30-18-6-3-5-16(13-18)21-15-19(31-2)9-10-20(21)25(29)28-17-8-11-23(26)22(14-17)24-7-4-12-27-24/h3-15,27H,1-2H3,(H,28,29)
InChIKeyNSJDBINKTNOSEH-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.98
Rot. Bonds6

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

N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide (PubChem CID 123655059) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide
PubChem CID123655059
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC NameN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide
SMILESCOc1cccc(-c2cc(SC)ccc2C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c1
InChIInChI=1S/C25H21ClN2O2S/c1-30-18-6-3-5-16(13-18)21-15-19(31-2)9-10-20(21)25(29)28-17-8-11-23(26)22(14-17)24-7-4-12-27-24/h3-15,27H,1-2H3,(H,28,29)
InChIKeyNSJDBINKTNOSEH-UHFFFAOYSA-N
XLogP6.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 70797428
N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]benzamide
CID 123401907
2-(4-tert-butylphenyl)-N-[4-chloro-3-(1H-indol-2-yl)phenyl]-4-methylsulfanylbenzamide
CID 123794906
2-(5-chloro-2-methoxyphenyl)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfanylbenzamide
CID 123487588
N-[4-chloro-3-(1,3-thiazol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfanylbenzamide
CID 123801250
N-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088704
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
N-(3-amino-4-methoxyphenyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379591
4-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)thiadiazole-5-carboxamide
CID 100747220
2-chloro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5-methylsulfanylbenzamide
CID 26642387
4-methoxy-N,2-diphenylbenzamide
CID 156739257
N-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 42371486

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide (CID 123655059) is N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide is COc1cccc(-c2cc(SC)ccc2C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c1.
What is the InChIKey of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide?
The InChIKey is NSJDBINKTNOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-30-18-6-3-5-16(13-18)21-15-19(31-2)9-10-20(21)25(29)28-17-8-11-23(26)22(14-17)24-7-4-12-27-24/h3-15,27H,1-2H3,(H,28,29).
What are the key properties of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide?
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(3-methoxyphenyl)-4-methylsulfanylbenzamide has a molecular weight of 448.98 g/mol, XLogP of 6.98, 6 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-(3-methoxyphenyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 123655059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).