ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate

C16H20N2O4S — CID 122389290

IUPACethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(N(C)S(C)(=O)=O)c(-c2ccccc2)c1C
InChIInChI=1S/C16H20N2O4S/c1-5-22-16(19)14-11(2)13(12-9-7-6-8-10-12)15(17-14)18(3)23(4,20)21/h6-10,17H,5H2,1-4H3
InChIKeyOVINJFQVFSHVNQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.56
Rot. Bonds5

About ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate

ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 122389290) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate
PubChem CID122389290
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(N(C)S(C)(=O)=O)c(-c2ccccc2)c1C
InChIInChI=1S/C16H20N2O4S/c1-5-22-16(19)14-11(2)13(12-9-7-6-8-10-12)15(17-14)18(3)23(4,20)21/h6-10,17H,5H2,1-4H3
InChIKeyOVINJFQVFSHVNQ-UHFFFAOYSA-N
XLogP2.56
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
ethyl 4-(2-methoxycarbonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101193887
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
ethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670618
ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091953
ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81434873
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate (CID 122389290) is ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(N(C)S(C)(=O)=O)c(-c2ccccc2)c1C.
What is the InChIKey of ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is OVINJFQVFSHVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-5-22-16(19)14-11(2)13(12-9-7-6-8-10-12)15(17-14)18(3)23(4,20)21/h6-10,17H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[methyl(methylsulfonyl)amino]-4-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122389290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).