1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid

C16H21NO5S — CID 75460812

IUPAC1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO5S/c1-11-6-7-12(23(2,21)22)10-13(11)14(18)17-16(15(19)20)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXKKXHBDSNQJYNP-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.92
Rot. Bonds4

About 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid

1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 75460812) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID75460812
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO5S/c1-11-6-7-12(23(2,21)22)10-13(11)14(18)17-16(15(19)20)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXKKXHBDSNQJYNP-UHFFFAOYSA-N
XLogP1.92
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid (CID 75460812) is 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid is Cc1ccc(S(C)(=O)=O)cc1C(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is XKKXHBDSNQJYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-6-7-12(23(2,21)22)10-13(11)14(18)17-16(15(19)20)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid?
1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-methylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 75460812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).