1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H20N2O4S — CID 83214672

IUPAC1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCn1ccc(S(=O)(=O)NC2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-13(12(16)17)7-4-3-5-11(13)14-20(18,19)10-6-8-15(2)9-10/h6,8-9,11,14H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyPBAAUNKZANUEOD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.34
Rot. Bonds4

About 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid

1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 83214672) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID83214672
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCn1ccc(S(=O)(=O)NC2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-13(12(16)17)7-4-3-5-11(13)14-20(18,19)10-6-8-15(2)9-10/h6,8-9,11,14H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyPBAAUNKZANUEOD-UHFFFAOYSA-N
XLogP1.34
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 83214672) is 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid is Cn1ccc(S(=O)(=O)NC2CCCCC2(C)C(=O)O)c1.
What is the InChIKey of 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PBAAUNKZANUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(12(16)17)7-4-3-5-11(13)14-20(18,19)10-6-8-15(2)9-10/h6,8-9,11,14H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).