[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

C18H26N2O7S — CID 8722389

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C18H26N2O7S/c1-12(17(21)19-14-7-5-6-8-14)27-18(22)13-9-10-15(25-3)16(11-13)28(23,24)20(2)26-4/h9-12,14H,5-8H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyOXZSYHQATPMJOA-LBPRGKRZSA-N
MW414.48 g/mol
LogP1.48
Rot. Bonds8

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722389) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722389
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C18H26N2O7S/c1-12(17(21)19-14-7-5-6-8-14)27-18(22)13-9-10-15(25-3)16(11-13)28(23,24)20(2)26-4/h9-12,14H,5-8H2,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyOXZSYHQATPMJOA-LBPRGKRZSA-N
XLogP1.48
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722300
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
CID 31118187
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55392531
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631230

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722389) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N(C)OC.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is OXZSYHQATPMJOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-12(17(21)19-14-7-5-6-8-14)27-18(22)13-9-10-15(25-3)16(11-13)28(23,24)20(2)26-4/h9-12,14H,5-8H2,1-4H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 414.48 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).