1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid

C11H18N2O4S2 — CID 112658017

IUPAC1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C11H18N2O4S2/c1-8(7-18-4)13(3)19(16,17)9-5-10(11(14)15)12(2)6-9/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyRAHCPQWFQWAIPQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.10
Rot. Bonds6

About 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid

1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 112658017) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
PubChem CID112658017
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C11H18N2O4S2/c1-8(7-18-4)13(3)19(16,17)9-5-10(11(14)15)12(2)6-9/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyRAHCPQWFQWAIPQ-UHFFFAOYSA-N
XLogP1.10
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-methoxypropan-2-yl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60950388
4-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60952297
4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644524
4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 104551545
4-[2-hydroxyethyl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 54876261
1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 54876209
4-[[2-(dimethylamino)-2-oxoethyl]-ethylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43588539
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
4-[methyl(pentan-3-yl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644675
4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 63223189
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid (CID 112658017) is 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid is CSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is RAHCPQWFQWAIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-8(7-18-4)13(3)19(16,17)9-5-10(11(14)15)12(2)6-9/h5-6,8H,7H2,1-4H3,(H,14,15).
What are the key properties of 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid?
1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 112658017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).