3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid

C12H17NO4S2 — CID 61291839

IUPAC3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NS(=O)(=O)c2cccs2)(C(=O)O)C1
InChIInChI=1S/C12H17NO4S2/c1-9-4-2-6-12(8-9,11(14)15)13-19(16,17)10-5-3-7-18-10/h3,5,7,9,13H,2,4,6,8H2,1H3,(H,14,15)
InChIKeyOYFFVWNUNXRAGD-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.06
Rot. Bonds4

About 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid

3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 61291839) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID61291839
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NS(=O)(=O)c2cccs2)(C(=O)O)C1
InChIInChI=1S/C12H17NO4S2/c1-9-4-2-6-12(8-9,11(14)15)13-19(16,17)10-5-3-7-18-10/h3,5,7,9,13H,2,4,6,8H2,1H3,(H,14,15)
InChIKeyOYFFVWNUNXRAGD-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiophen-2-ylsulfonylamino)cyclopent-3-ene-1-carboxylic acid
CID 166265728
1-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61291837
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441094
ethyl 1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylate
CID 51117335
1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123756
1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61124079
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 65085265
methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54894920
N-(1-methylcyclopropyl)thiophene-2-sulfonamide
CID 130660498
1-(diethylsulfamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61292019
3-methyl-1-[[methyl(propan-2-yl)sulfamoyl]amino]cyclohexane-1-carboxylic acid
CID 61455545
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid (CID 61291839) is 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid is CC1CCCC(NS(=O)(=O)c2cccs2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OYFFVWNUNXRAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-9-4-2-6-12(8-9,11(14)15)13-19(16,17)10-5-3-7-18-10/h3,5,7,9,13H,2,4,6,8H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid?
3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).