3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid

C18H24N2O6S — CID 119257723

IUPAC3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CNC(=O)CC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C18H24N2O6S/c1-27(25,26)15-9-13(18(23)24)8-14(10-15)20-17(22)11-19-16(21)7-12-5-3-2-4-6-12/h8-10,12H,2-7,11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOZNSUWCVWICXKQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.81
Rot. Bonds7

About 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid

3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 119257723) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID119257723
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CNC(=O)CC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C18H24N2O6S/c1-27(25,26)15-9-13(18(23)24)8-14(10-15)20-17(22)11-19-16(21)7-12-5-3-2-4-6-12/h8-10,12H,2-7,11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyOZNSUWCVWICXKQ-UHFFFAOYSA-N
XLogP1.81
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid with MolForge

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Related Compounds

3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
CID 119257713
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid (CID 119257723) is 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)CNC(=O)CC2CCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is OZNSUWCVWICXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-27(25,26)15-9-13(18(23)24)8-14(10-15)20-17(22)11-19-16(21)7-12-5-3-2-4-6-12/h8-10,12H,2-7,11H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid?
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 396.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).