[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

C24H30N2O6S — CID 41114621

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O
InChIInChI=1S/C24H30N2O6S/c1-16-7-6-10-21(17(16)2)26-23(28)15-32-24(29)20-13-19(11-12-22(20)27)33(30,31)25-14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,21,25,27H,6-7,10,14-15H2,1-2H3,(H,26,28)/t16-,17-,21-/m1/s1
InChIKeySHTJWOVRUQXQMA-CBGDNZLLSA-N
MW474.58 g/mol
LogP2.97
Rot. Bonds8

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (PubChem CID 41114621) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
PubChem CID41114621
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O
InChIInChI=1S/C24H30N2O6S/c1-16-7-6-10-21(17(16)2)26-23(28)15-32-24(29)20-13-19(11-12-22(20)27)33(30,31)25-14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,21,25,27H,6-7,10,14-15H2,1-2H3,(H,26,28)/t16-,17-,21-/m1/s1
InChIKeySHTJWOVRUQXQMA-CBGDNZLLSA-N
XLogP2.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 4274502
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917615
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 11904651
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 11907852
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 25036126
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 11926244
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 11926069
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (CID 41114621) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The InChIKey is SHTJWOVRUQXQMA-CBGDNZLLSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16-7-6-10-21(17(16)2)26-23(28)15-32-24(29)20-13-19(11-12-22(20)27)33(30,31)25-14-18-8-4-3-5-9-18/h3-5,8-9,11-13,16-17,21,25,27H,6-7,10,14-15H2,1-2H3,(H,26,28)/t16-,17-,21-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate has a molecular weight of 474.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 41114621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).