N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide

C25H18ClF3N2O3S — CID 50913128

IUPACN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H18ClF3N2O3S/c1-35(33,34)18-9-10-19(20(14-18)15-4-6-16(7-5-15)25(27,28)29)24(32)31-17-8-11-22(26)21(13-17)23-3-2-12-30-23/h2-14,30H,1H3,(H,31,32)
InChIKeyKYAMIEQEUHZBHE-UHFFFAOYSA-N
MW518.94 g/mol
LogP6.68
Rot. Bonds5

About N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 50913128) has the molecular formula C25H18ClF3N2O3S and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID50913128
Molecular FormulaC25H18ClF3N2O3S
Molecular Weight518.94 g/mol
Exact Mass518.07
IUPAC NameN-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H18ClF3N2O3S/c1-35(33,34)18-9-10-19(20(14-18)15-4-6-16(7-5-15)25(27,28)29)24(32)31-17-8-11-22(26)21(13-17)23-3-2-12-30-23/h2-14,30H,1H3,(H,31,32)
InChIKeyKYAMIEQEUHZBHE-UHFFFAOYSA-N
XLogP6.68
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 56.68
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]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide (CID 50913128) is N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc[nH]3)c2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KYAMIEQEUHZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3S/c1-35(33,34)18-9-10-19(20(14-18)15-4-6-16(7-5-15)25(27,28)29)24(32)31-17-8-11-22(26)21(13-17)23-3-2-12-30-23/h2-14,30H,1H3,(H,31,32).
What are the key properties of N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 518.94 g/mol, XLogP of 6.68, 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]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 50913128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).