[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C19H28N2O5S — CID 11919612

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H28N2O5S/c1-13-7-5-10-17(14(13)2)20-18(22)12-26-19(23)15-8-6-9-16(11-15)27(24,25)21(3)4/h6,8-9,11,13-14,17H,5,7,10,12H2,1-4H3,(H,20,22)/t13-,14-,17-/m1/s1
InChIKeyZVNQUCGWPAAHBG-CKEIUWERSA-N
MW396.51 g/mol
LogP2.03
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 11919612) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID11919612
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H28N2O5S/c1-13-7-5-10-17(14(13)2)20-18(22)12-26-19(23)15-8-6-9-16(11-15)27(24,25)21(3)4/h6,8-9,11,13-14,17H,5,7,10,12H2,1-4H3,(H,20,22)/t13-,14-,17-/m1/s1
InChIKeyZVNQUCGWPAAHBG-CKEIUWERSA-N
XLogP2.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 97092252
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 98418866
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505771
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25426326
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 11919612) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is ZVNQUCGWPAAHBG-CKEIUWERSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13-7-5-10-17(14(13)2)20-18(22)12-26-19(23)15-8-6-9-16(11-15)27(24,25)21(3)4/h6,8-9,11,13-14,17H,5,7,10,12H2,1-4H3,(H,20,22)/t13-,14-,17-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 396.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 11919612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).