methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate

C17H23NO6S — CID 59280277

IUPACmethyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
SMILESC=CC[C@@H](C(=O)OC)N(C(C)C)S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H23NO6S/c1-6-7-15(17(20)24-5)18(12(2)3)25(21,22)14-10-8-13(9-11-14)16(19)23-4/h6,8-12,15H,1,7H2,2-5H3/t15-/m0/s1
InChIKeyQTCMPKOEIXHTFJ-HNNXBMFYSA-N
MW369.44 g/mol
LogP1.99
Rot. Bonds8

About methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate

methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate (PubChem CID 59280277) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
PubChem CID59280277
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
SMILESC=CC[C@@H](C(=O)OC)N(C(C)C)S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H23NO6S/c1-6-7-15(17(20)24-5)18(12(2)3)25(21,22)14-10-8-13(9-11-14)16(19)23-4/h6,8-12,15H,1,7H2,2-5H3/t15-/m0/s1
InChIKeyQTCMPKOEIXHTFJ-HNNXBMFYSA-N
XLogP1.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]benzoate
CID 119982539
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
methyl 4-[[(2S)-6-(iodomethoxy)-1-methoxy-1-oxohexan-2-yl]-(3-methylbutyl)sulfamoyl]benzoate
CID 70267729
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate (CID 59280277) is methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate is C=CC[C@@H](C(=O)OC)N(C(C)C)S(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate?
The InChIKey is QTCMPKOEIXHTFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-6-7-15(17(20)24-5)18(12(2)3)25(21,22)14-10-8-13(9-11-14)16(19)23-4/h6,8-12,15H,1,7H2,2-5H3/t15-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate?
methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate has a molecular weight of 369.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate is sourced from PubChem (CID 59280277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).