benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate

C33H25F3N2O5S — CID 91192597

IUPACbenzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(c4ccccc4)C(F)(F)F)cc3)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H25F3N2O5S/c1-23-12-18-29(19-13-23)44(41,42)37-21-27(20-30(37)32(40)43-22-24-8-4-2-5-9-24)25-14-16-26(17-15-25)31(39)38(33(34,35)36)28-10-6-3-7-11-28/h2-21H,22H2,1H3
InChIKeyFGBFGBAORMITBF-UHFFFAOYSA-N
MW618.63 g/mol
LogP7.22
Rot. Bonds8

About benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate

benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 91192597) has the molecular formula C33H25F3N2O5S and a molecular weight of 618.63 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID91192597
Molecular FormulaC33H25F3N2O5S
Molecular Weight618.63 g/mol
Exact Mass618.14
IUPAC Namebenzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(c4ccccc4)C(F)(F)F)cc3)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H25F3N2O5S/c1-23-12-18-29(19-13-23)44(41,42)37-21-27(20-30(37)32(40)43-22-24-8-4-2-5-9-24)25-14-16-26(17-15-25)31(39)38(33(34,35)36)28-10-6-3-7-11-28/h2-21H,22H2,1H3
InChIKeyFGBFGBAORMITBF-UHFFFAOYSA-N
XLogP7.22
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate (CID 91192597) is benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(c4ccccc4)C(F)(F)F)cc3)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is FGBFGBAORMITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O5S/c1-23-12-18-29(19-13-23)44(41,42)37-21-27(20-30(37)32(40)43-22-24-8-4-2-5-9-24)25-14-16-26(17-15-25)31(39)38(33(34,35)36)28-10-6-3-7-11-28/h2-21H,22H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 618.63 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 91192597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).