[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate

C20H30N2O5S — CID 11925017

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H30N2O5S/c1-13-10-11-16(28(25,26)22(4)5)12-17(13)20(24)27-15(3)19(23)21-18-9-7-6-8-14(18)2/h10-12,14-15,18H,6-9H2,1-5H3,(H,21,23)/t14-,15-,18+/m0/s1
InChIKeyBADHTGASFBHQPQ-RLFYNMQTSA-N
MW410.54 g/mol
LogP2.49
Rot. Bonds6

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate (PubChem CID 11925017) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
PubChem CID11925017
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H30N2O5S/c1-13-10-11-16(28(25,26)22(4)5)12-17(13)20(24)27-15(3)19(23)21-18-9-7-6-8-14(18)2/h10-12,14-15,18H,6-9H2,1-5H3,(H,21,23)/t14-,15-,18+/m0/s1
InChIKeyBADHTGASFBHQPQ-RLFYNMQTSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate with MolForge

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Related Compounds

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925019
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 11917611
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 41409459
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methyl-5-sulfamoylbenzoate
CID 46792872
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate (CID 11925017) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
The InChIKey is BADHTGASFBHQPQ-RLFYNMQTSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-13-10-11-16(28(25,26)22(4)5)12-17(13)20(24)27-15(3)19(23)21-18-9-7-6-8-14(18)2/h10-12,14-15,18H,6-9H2,1-5H3,(H,21,23)/t14-,15-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate has a molecular weight of 410.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 11925017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).