ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

C28H33FN2O5S — CID 42800616

IUPACethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1CC
InChIInChI=1S/C28H33FN2O5S/c1-7-30-20(5)25(19(4)26(30)28(33)36-8-2)27(32)21(6)31(17-22-11-13-23(29)14-12-22)37(34,35)24-15-9-18(3)10-16-24/h9-16,21H,7-8,17H2,1-6H3
InChIKeyWJWSKTOPPOKCHT-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.21
Rot. Bonds10

About ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42800616) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42800616
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Nameethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1CC
InChIInChI=1S/C28H33FN2O5S/c1-7-30-20(5)25(19(4)26(30)28(33)36-8-2)27(32)21(6)31(17-22-11-13-23(29)14-12-22)37(34,35)24-15-9-18(3)10-16-24/h9-16,21H,7-8,17H2,1-6H3
InChIKeyWJWSKTOPPOKCHT-UHFFFAOYSA-N
XLogP5.21
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677999
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530
methyl 4-[2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679539
methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145574
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42823981
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
ethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]pyrrole-2-carboxylate
CID 42672219
ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295389

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42800616) is ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is WJWSKTOPPOKCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-7-30-20(5)25(19(4)26(30)28(33)36-8-2)27(32)21(6)31(17-22-11-13-23(29)14-12-22)37(34,35)24-15-9-18(3)10-16-24/h9-16,21H,7-8,17H2,1-6H3.
What are the key properties of ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42800616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).