methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate

C15H18N2O4S — CID 20938588

IUPACmethyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)c2ccc(C)c(C)c2)c[nH]1
InChIInChI=1S/C15H18N2O4S/c1-10-5-6-12(7-11(10)2)17(3)22(19,20)13-8-14(16-9-13)15(18)21-4/h5-9,16H,1-4H3
InChIKeyINRUUOSKFROMDM-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.24
Rot. Bonds4

About methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938588) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938588
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)c2ccc(C)c(C)c2)c[nH]1
InChIInChI=1S/C15H18N2O4S/c1-10-5-6-12(7-11(10)2)17(3)22(19,20)13-8-14(16-9-13)15(18)21-4/h5-9,16H,1-4H3
InChIKeyINRUUOSKFROMDM-UHFFFAOYSA-N
XLogP2.24
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-cyanopropan-2-yl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 75458346
5-(hydrazinecarbonyl)-N-methyl-N-phenyl-1H-pyrrole-3-sulfonamide
CID 16779931
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3371833
4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 62981433
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
CID 3465923
methyl 4-(propylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625900
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide
CID 110869230
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938588) is methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(C)c(C)c2)c[nH]1.
What is the InChIKey of methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is INRUUOSKFROMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10-5-6-12(7-11(10)2)17(3)22(19,20)13-8-14(16-9-13)15(18)21-4/h5-9,16H,1-4H3.
What are the key properties of methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).