methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C13H13FN2O4S — CID 22552068

IUPACmethyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(F)c2)c[nH]1
InChIInChI=1S/C13H13FN2O4S/c1-8-3-4-9(5-11(8)14)16-21(18,19)10-6-12(15-7-10)13(17)20-2/h3-7,15-16H,1-2H3
InChIKeySVKBSKIBNRTVJM-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 22552068) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID22552068
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Namemethyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(F)c2)c[nH]1
InChIInChI=1S/C13H13FN2O4S/c1-8-3-4-9(5-11(8)14)16-21(18,19)10-6-12(15-7-10)13(17)20-2/h3-7,15-16H,1-2H3
InChIKeySVKBSKIBNRTVJM-UHFFFAOYSA-N
XLogP2.05
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(2-amino-5-chlorophenyl)sulfonyl]-4-methyl-1h-pyrrole-2-carboxylate
CID 477802
Ethyl 1-(2-amino-5-chloro-phenyl)sulfonyl-4-vinyl-pyrrole-2-carboxylate
CID 477807
methyl 5-[(benzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810316
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
methyl 4-[(5-methyl-2-pyridinyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22551846
1H-Pyrrole-2-carboxylic acid, 1-((5-methyl-2-nitrophenyl)sulfonyl)-, ethyl ester
CID 464829
1H-Pyrrole-2-carboxylic acid, 1-((2-amino-5-methylphenyl)sulfonyl)-, ethyl ester
CID 464830
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
methyl 1-methyl-4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 6623860
Methyl 4-[({1-[(4-methylphenyl)methyl]piperidin-4-YL}methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 16025629
Methyl 4-[({1-[(2,5-dimethylphenyl)methyl]piperidin-4-YL}methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 16025633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 22552068) is methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(F)c2)c[nH]1.
What is the InChIKey of methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SVKBSKIBNRTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-8-3-4-9(5-11(8)14)16-21(18,19)10-6-12(15-7-10)13(17)20-2/h3-7,15-16H,1-2H3.
What are the key properties of methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22552068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).