[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate

C19H28N2O5S — CID 124828504

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C19H28N2O5S/c1-4-20-27(24,25)16-10-7-9-15(12-16)19(23)26-14(3)18(22)21-17-11-6-5-8-13(17)2/h7,9-10,12-14,17,20H,4-6,8,11H2,1-3H3,(H,21,22)/t13-,14-,17-/m1/s1
InChIKeyOWLSPASIESKRLE-CKEIUWERSA-N
MW396.51 g/mol
LogP2.22
Rot. Bonds7

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate (PubChem CID 124828504) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
PubChem CID124828504
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C19H28N2O5S/c1-4-20-27(24,25)16-10-7-9-15(12-16)19(23)26-14(3)18(22)21-17-11-6-5-8-13(17)2/h7,9-10,12-14,17,20H,4-6,8,11H2,1-3H3,(H,21,22)/t13-,14-,17-/m1/s1
InChIKeyOWLSPASIESKRLE-CKEIUWERSA-N
XLogP2.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988493
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753083
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 7976489

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate (CID 124828504) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
The InChIKey is OWLSPASIESKRLE-CKEIUWERSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-4-20-27(24,25)16-10-7-9-15(12-16)19(23)26-14(3)18(22)21-17-11-6-5-8-13(17)2/h7,9-10,12-14,17,20H,4-6,8,11H2,1-3H3,(H,21,22)/t13-,14-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate has a molecular weight of 396.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 124828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).