4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid

C11H16N2O4S3 — CID 104654759

IUPAC4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NCC2CSCCS2)cc1C(=O)O
InChIInChI=1S/C11H16N2O4S3/c1-13-6-9(4-10(13)11(14)15)20(16,17)12-5-8-7-18-2-3-19-8/h4,6,8,12H,2-3,5,7H2,1H3,(H,14,15)
InChIKeyNXHSGDSHWNRIOU-UHFFFAOYSA-N
MW336.46 g/mol
LogP0.85
Rot. Bonds5

About 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid

4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 104654759) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID104654759
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Name4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NCC2CSCCS2)cc1C(=O)O
InChIInChI=1S/C11H16N2O4S3/c1-13-6-9(4-10(13)11(14)15)20(16,17)12-5-8-7-18-2-3-19-8/h4,6,8,12H,2-3,5,7H2,1H3,(H,14,15)
InChIKeyNXHSGDSHWNRIOU-UHFFFAOYSA-N
XLogP0.85
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-hydroxycyclobutyl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 66004509
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide
CID 106078423
4-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60860756
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43420801
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
1-methyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43552078
1-(3-aminopropyl)-N-(1,4-dithian-2-ylmethyl)pyrazole-4-sulfonamide
CID 106078488
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
4-(1,3-dihydroxypropan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 65312614
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid (CID 104654759) is 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)NCC2CSCCS2)cc1C(=O)O.
What is the InChIKey of 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is NXHSGDSHWNRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-13-6-9(4-10(13)11(14)15)20(16,17)12-5-8-7-18-2-3-19-8/h4,6,8,12H,2-3,5,7H2,1H3,(H,14,15).
What are the key properties of 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 104654759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).