3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid

C17H23NO6S — CID 119257901

IUPAC3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCC1CCCCC1OCC(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H23NO6S/c1-11-5-3-4-6-15(11)24-10-16(19)18-13-7-12(17(20)21)8-14(9-13)25(2,22)23/h7-9,11,15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXJSKLVULCLZENX-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.32
Rot. Bonds6

About 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid

3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 119257901) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID119257901
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCC1CCCCC1OCC(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H23NO6S/c1-11-5-3-4-6-15(11)24-10-16(19)18-13-7-12(17(20)21)8-14(9-13)25(2,22)23/h7-9,11,15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXJSKLVULCLZENX-UHFFFAOYSA-N
XLogP2.32
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
2-methoxy-N-[3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532684
2-methoxy-N-[3-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532685
2-methoxy-N-[3-[[2-[(1S,2R)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532683
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
N-[4-(cyclopropylcarbamoylamino)phenyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 96532780
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid (CID 119257901) is 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid is CC1CCCCC1OCC(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is XJSKLVULCLZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-11-5-3-4-6-15(11)24-10-16(19)18-13-7-12(17(20)21)8-14(9-13)25(2,22)23/h7-9,11,15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid?
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 369.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).