[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C22H32N2O6S — CID 51672025

IUPAC[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C22H32N2O6S/c1-13-6-5-7-18(14(13)2)23-21(25)15(3)30-22(26)16-8-11-19(29-4)20(12-16)31(27,28)24-17-9-10-17/h8,11-15,17-18,24H,5-7,9-10H2,1-4H3,(H,23,25)/t13-,14+,15+,18+/m0/s1
InChIKeyTZGCDAOSRVOFHY-LUXYFRNMSA-N
MW452.57 g/mol
LogP2.62
Rot. Bonds8

About [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 51672025) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID51672025
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C22H32N2O6S/c1-13-6-5-7-18(14(13)2)23-21(25)15(3)30-22(26)16-8-11-19(29-4)20(12-16)31(27,28)24-17-9-10-17/h8,11-15,17-18,24H,5-7,9-10H2,1-4H3,(H,23,25)/t13-,14+,15+,18+/m0/s1
InChIKeyTZGCDAOSRVOFHY-LUXYFRNMSA-N
XLogP2.62
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55392531
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 11908881

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 51672025) is [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is TZGCDAOSRVOFHY-LUXYFRNMSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-13-6-5-7-18(14(13)2)23-21(25)15(3)30-22(26)16-8-11-19(29-4)20(12-16)31(27,28)24-17-9-10-17/h8,11-15,17-18,24H,5-7,9-10H2,1-4H3,(H,23,25)/t13-,14+,15+,18+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 452.57 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 51672025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).