methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H24N2O5S — CID 93141903

IUPACmethyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-6-12-22(28(25,26)16-10-8-7-9-11-16)15(4)19(23)17-13(2)18(20(24)27-5)21-14(17)3/h6-11,15,21H,1,12H2,2-5H3/t15-/m0/s1
InChIKeyUSXSXGCFQDOPKK-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.87
Rot. Bonds8

About methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141903) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141903
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESC=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-6-12-22(28(25,26)16-10-8-7-9-11-16)15(4)19(23)17-13(2)18(20(24)27-5)21-14(17)3/h6-11,15,21H,1,12H2,2-5H3/t15-/m0/s1
InChIKeyUSXSXGCFQDOPKK-HNNXBMFYSA-N
XLogP2.87
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674703
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673066
ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674558
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144607
methyl 4-[(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144608
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141903) is methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is C=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is USXSXGCFQDOPKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-6-12-22(28(25,26)16-10-8-7-9-11-16)15(4)19(23)17-13(2)18(20(24)27-5)21-14(17)3/h6-11,15,21H,1,12H2,2-5H3/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).