4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

C10H14N2O6S2 — CID 102882974

IUPAC4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C10H14N2O6S2/c1-7-6-19(15,16)3-2-12(7)20(17,18)8-4-9(10(13)14)11-5-8/h4-5,7,11H,2-3,6H2,1H3,(H,13,14)
InChIKeyFNMMALWXELAYBD-UHFFFAOYSA-N
MW322.36 g/mol
LogP-0.48
Rot. Bonds3

About 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 102882974) has the molecular formula C10H14N2O6S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
PubChem CID102882974
Molecular FormulaC10H14N2O6S2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C10H14N2O6S2/c1-7-6-19(15,16)3-2-12(7)20(17,18)8-4-9(10(13)14)11-5-8/h4-5,7,11H,2-3,6H2,1H3,(H,13,14)
InChIKeyFNMMALWXELAYBD-UHFFFAOYSA-N
XLogP-0.48
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide
CID 102883472
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
4-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952079
1-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]ethanamine
CID 102884344
4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952265
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568
2-methoxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882311
4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61057312
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 43109587
(3S)-3-methyl-4-methylsulfonyl-1,4-thiazinane 1,1-dioxide
CID 167985024

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (CID 102882974) is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is CC1CS(=O)(=O)CCN1S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is FNMMALWXELAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S2/c1-7-6-19(15,16)3-2-12(7)20(17,18)8-4-9(10(13)14)11-5-8/h4-5,7,11H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 102882974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).