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

C26H29FN2O5S — CID 42677999

IUPACmethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1C
InChIInChI=1S/C26H29FN2O5S/c1-16-7-13-22(14-8-16)35(32,33)29(15-20-9-11-21(27)12-10-20)19(4)25(30)23-17(2)24(26(31)34-6)28(5)18(23)3/h7-14,19H,15H2,1-6H3
InChIKeyIDHXTBQMCNQEPI-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.34
Rot. Bonds8

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

methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677999) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677999
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC Namemethyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1C
InChIInChI=1S/C26H29FN2O5S/c1-16-7-13-22(14-8-16)35(32,33)29(15-20-9-11-21(27)12-10-20)19(4)25(30)23-17(2)24(26(31)34-6)28(5)18(23)3/h7-14,19H,15H2,1-6H3
InChIKeyIDHXTBQMCNQEPI-UHFFFAOYSA-N
XLogP4.34
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800616
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
methyl 4-[2-[(4-fluorophenyl)methyl-(4-pentylbenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130179
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677095
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
methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677999) is methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is IDHXTBQMCNQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-16-7-13-22(14-8-16)35(32,33)29(15-20-9-11-21(27)12-10-20)19(4)25(30)23-17(2)24(26(31)34-6)28(5)18(23)3/h7-14,19H,15H2,1-6H3.
What are the key properties of methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).