[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C27H28N2O5S — CID 55383795

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-6-10-21(11-7-19)26(30)28(3)22-12-14-23(15-13-22)34-27(31)25-5-4-18-29(25)35(32,33)24-16-8-20(2)9-17-24/h6-17,25H,4-5,18H2,1-3H3
InChIKeyGOPNMSVJQMDVCG-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.34
Rot. Bonds6

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55383795) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55383795
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-6-10-21(11-7-19)26(30)28(3)22-12-14-23(15-13-22)34-27(31)25-5-4-18-29(25)35(32,33)24-16-8-20(2)9-17-24/h6-17,25H,4-5,18H2,1-3H3
InChIKeyGOPNMSVJQMDVCG-UHFFFAOYSA-N
XLogP4.34
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclohex-3-ene-1-carboxylate
CID 60594523
N-methyl-4-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 51161111
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 31641558
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55383795) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)C3CCCN3S(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is GOPNMSVJQMDVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-19-6-10-21(11-7-19)26(30)28(3)22-12-14-23(15-13-22)34-27(31)25-5-4-18-29(25)35(32,33)24-16-8-20(2)9-17-24/h6-17,25H,4-5,18H2,1-3H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55383795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).