ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate

C16H18N2O5S — CID 166263240

IUPACethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18N2O5S/c1-4-23-16(20)13-9-18(2)10-14(13)17-15(19)11-5-7-12(8-6-11)24(3,21)22/h5-10H,4H2,1-3H3,(H,17,19)
InChIKeyZFMTTWAWBDDPIV-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.86
Rot. Bonds5

About ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate

ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate (PubChem CID 166263240) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate
PubChem CID166263240
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Nameethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18N2O5S/c1-4-23-16(20)13-9-18(2)10-14(13)17-15(19)11-5-7-12(8-6-11)24(3,21)22/h5-10H,4H2,1-3H3,(H,17,19)
InChIKeyZFMTTWAWBDDPIV-UHFFFAOYSA-N
XLogP1.86
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
4-methylsulfonylbenzohydrazide
CID 11042107
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 18573740
ethyl 2-[(1-methyl-6-oxopyridine-3-carbonyl)amino]benzoate
CID 110693143
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[(4-methoxy-3-methylsulfonylbenzoyl)amino]benzoate
CID 110428318
ethyl 4-(1H-imidazol-2-ylsulfonylamino)-1-methylpyrrole-3-carboxylate
CID 167825671
N-(1-methylpyrazol-4-yl)-4-methylsulfonylbenzamide
CID 32604546
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate (CID 166263240) is ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate is CCOC(=O)c1cn(C)cc1NC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate?
The InChIKey is ZFMTTWAWBDDPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-4-23-16(20)13-9-18(2)10-14(13)17-15(19)11-5-7-12(8-6-11)24(3,21)22/h5-10H,4H2,1-3H3,(H,17,19).
What are the key properties of ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate?
ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate is sourced from PubChem (CID 166263240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).