methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate

C16H18N2O5S — CID 17463841

IUPACmethyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(C)(=O)=O)c2)c1C
InChIInChI=1S/C16H18N2O5S/c1-9-13(16(20)23-3)10(2)17-14(9)15(19)18-11-6-5-7-12(8-11)24(4,21)22/h5-8,17H,1-4H3,(H,18,19)
InChIKeyXVMQDCNGYXEIFY-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.07
Rot. Bonds4

About methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 17463841) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID17463841
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(C)(=O)=O)c2)c1C
InChIInChI=1S/C16H18N2O5S/c1-9-13(16(20)23-3)10(2)17-14(9)15(19)18-11-6-5-7-12(8-11)24(4,21)22/h5-8,17H,1-4H3,(H,18,19)
InChIKeyXVMQDCNGYXEIFY-UHFFFAOYSA-N
XLogP2.07
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46602095
methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86962176
4-acetyl-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 25335187
4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55420989
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 71771099
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55335094

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 17463841) is methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(C)(=O)=O)c2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XVMQDCNGYXEIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-9-13(16(20)23-3)10(2)17-14(9)15(19)18-11-6-5-7-12(8-11)24(4,21)22/h5-8,17H,1-4H3,(H,18,19).
What are the key properties of methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17463841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).