1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid

C13H21N3O4S — CID 62061386

IUPAC1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCc1nc(S(=O)(=O)NC2(C(=O)O)CCCC(C)C2)cn1C
InChIInChI=1S/C13H21N3O4S/c1-9-5-4-6-13(7-9,12(17)18)15-21(19,20)11-8-16(3)10(2)14-11/h8-9,15H,4-7H2,1-3H3,(H,17,18)
InChIKeySKWMGHDBRCCJMB-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.04
Rot. Bonds4

About 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid

1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 62061386) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID62061386
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCc1nc(S(=O)(=O)NC2(C(=O)O)CCCC(C)C2)cn1C
InChIInChI=1S/C13H21N3O4S/c1-9-5-4-6-13(7-9,12(17)18)15-21(19,20)11-8-16(3)10(2)14-11/h8-9,15H,4-7H2,1-3H3,(H,17,18)
InChIKeySKWMGHDBRCCJMB-UHFFFAOYSA-N
XLogP1.04
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid (CID 62061386) is 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid is Cc1nc(S(=O)(=O)NC2(C(=O)O)CCCC(C)C2)cn1C.
What is the InChIKey of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is SKWMGHDBRCCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-5-4-6-13(7-9,12(17)18)15-21(19,20)11-8-16(3)10(2)14-11/h8-9,15H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid?
1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 62061386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).