methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H30N2O6S — CID 42674823

IUPACmethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30N2O6S/c1-14-8-10-18(11-9-14)31(27,28)24(12-7-13-29-5)17(4)21(25)19-15(2)20(22(26)30-6)23-16(19)3/h8-11,17,23H,7,12-13H2,1-6H3
InChIKeyVRLSJDYYLFOHLW-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.03
Rot. Bonds10

About methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674823) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674823
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Namemethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30N2O6S/c1-14-8-10-18(11-9-14)31(27,28)24(12-7-13-29-5)17(4)21(25)19-15(2)20(22(26)30-6)23-16(19)3/h8-11,17,23H,7,12-13H2,1-6H3
InChIKeyVRLSJDYYLFOHLW-UHFFFAOYSA-N
XLogP3.03
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674558
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141903
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83283883
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674362
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674823) is methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COCCCN(C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VRLSJDYYLFOHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-14-8-10-18(11-9-14)31(27,28)24(12-7-13-29-5)17(4)21(25)19-15(2)20(22(26)30-6)23-16(19)3/h8-11,17,23H,7,12-13H2,1-6H3.
What are the key properties of methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).