[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate

C22H26N2O6S — CID 31118187

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cc1S(=O)(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H26N2O6S/c1-15(21(25)23-18-10-11-18)30-22(26)17-9-12-19(29-3)20(13-17)31(27,28)24(2)14-16-7-5-4-6-8-16/h4-9,12-13,15,18H,10-11,14H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyZVFPBDFHUDHIFQ-HNNXBMFYSA-N
MW446.53 g/mol
LogP2.34
Rot. Bonds9

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate (PubChem CID 31118187) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
PubChem CID31118187
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cc1S(=O)(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H26N2O6S/c1-15(21(25)23-18-10-11-18)30-22(26)17-9-12-19(29-3)20(13-17)31(27,28)24(2)14-16-7-5-4-6-8-16/h4-9,12-13,15,18H,10-11,14H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyZVFPBDFHUDHIFQ-HNNXBMFYSA-N
XLogP2.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722389
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
3-[benzyl(methyl)sulfamoyl]-N-cyclopentyl-4-methoxy-N-propan-2-ylbenzamide
CID 56517189
3-[benzyl(methyl)sulfamoyl]-4-methoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 55387091
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
2-ethoxyethyl 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate
CID 24530085
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
N-benzyl-2-methoxy-N-methyl-5-(4-propan-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 55589275
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
N-[3-[benzyl(methyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 26945772

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate (CID 31118187) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cc1S(=O)(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate?
The InChIKey is ZVFPBDFHUDHIFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15(21(25)23-18-10-11-18)30-22(26)17-9-12-19(29-3)20(13-17)31(27,28)24(2)14-16-7-5-4-6-8-16/h4-9,12-13,15,18H,10-11,14H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate has a molecular weight of 446.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 31118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).