4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

C14H16N2O4S — CID 43578503

IUPAC4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccccc1CN(C)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-10-5-3-4-6-11(10)9-16(2)21(19,20)12-7-13(14(17)18)15-8-12/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKeyWDRUQXMRENVCHO-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.84
Rot. Bonds5

About 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 43578503) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID43578503
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccccc1CN(C)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-10-5-3-4-6-11(10)9-16(2)21(19,20)12-7-13(14(17)18)15-8-12/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKeyWDRUQXMRENVCHO-UHFFFAOYSA-N
XLogP1.84
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[furan-3-ylmethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61422202
4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780221
4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
4-[2-methoxyethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61042051
N,N-dimethyl-3-[methyl-[(2-methylphenyl)methyl]sulfamoyl]benzamide
CID 87024621
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
CID 31070038
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 115328805
2,5-dibromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 30328697
5-(hydrazinecarbonyl)-N-methyl-N-phenyl-1H-pyrrole-3-sulfonamide
CID 16779931
5-bromo-N,4-dimethyl-N-[(2-methylphenyl)methyl]thiophene-2-sulfonamide
CID 79994649

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 43578503) is 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1ccccc1CN(C)S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is WDRUQXMRENVCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-5-3-4-6-11(10)9-16(2)21(19,20)12-7-13(14(17)18)15-8-12/h3-8,15H,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43578503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).