1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid

C16H18N2O9S — CID 54210054

IUPAC1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1C(n1c(O)ccc1O)(C1(C(=O)O)CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H18N2O9S/c19-10-4-5-11(20)17(10)16(28(25,26)27,18-12(21)6-7-13(18)22)15(14(23)24)8-2-1-3-9-15/h4-7,19-20H,1-3,8-9H2,(H,23,24)(H,25,26,27)
InChIKeyPVHWSSLPUJCFPZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.36
Rot. Bonds5

About 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid

1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid (PubChem CID 54210054) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
PubChem CID54210054
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1C(n1c(O)ccc1O)(C1(C(=O)O)CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H18N2O9S/c19-10-4-5-11(20)17(10)16(28(25,26)27,18-12(21)6-7-13(18)22)15(14(23)24)8-2-1-3-9-15/h4-7,19-20H,1-3,8-9H2,(H,23,24)(H,25,26,27)
InChIKeyPVHWSSLPUJCFPZ-UHFFFAOYSA-N
XLogP0.36
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54268545
1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 54449127
1-[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90866612
Cyclohexanecarbonyloxy-(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methanesulfonic acid
CID 91462486
2-(2,5-Dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
CID 123161833
4-[(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 123877765

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid (CID 54210054) is 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1C(n1c(O)ccc1O)(C1(C(=O)O)CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PVHWSSLPUJCFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-10-4-5-11(20)17(10)16(28(25,26)27,18-12(21)6-7-13(18)22)15(14(23)24)8-2-1-3-9-15/h4-7,19-20H,1-3,8-9H2,(H,23,24)(H,25,26,27).
What are the key properties of 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid?
1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54210054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).