methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate

C9H15N3O4S — CID 65231275

IUPACmethyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C9H15N3O4S/c1-16-9(13)3-5-17(14,15)12-4-2-8-6-10-7-11-8/h6-7,12H,2-5H2,1H3,(H,10,11)
InChIKeyHRHKBKHZLPRCBU-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.57
Rot. Bonds7

About methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate

methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate (PubChem CID 65231275) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
PubChem CID65231275
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namemethyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C9H15N3O4S/c1-16-9(13)3-5-17(14,15)12-4-2-8-6-10-7-11-8/h6-7,12H,2-5H2,1H3,(H,10,11)
InChIKeyHRHKBKHZLPRCBU-UHFFFAOYSA-N
XLogP-0.57
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1H-imidazol-5-yl)ethylsulfamoyl]acetic acid
CID 65231882
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 107876630
3-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]propane-1-sulfonamide
CID 106066548
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 116816269
4,4,4-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059991
N-[2-(1H-imidazol-5-yl)ethyl]prop-2-ene-1-sulfonamide
CID 79673996
methyl 4-(1H-imidazol-5-ylmethylamino)butanoate
CID 62763202
2-(2-aminophenoxy)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide
CID 65230784
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
CID 61460662
5-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-2-methoxybenzamide
CID 146024582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate (CID 65231275) is methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCCc1cnc[nH]1.
What is the InChIKey of methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate?
The InChIKey is HRHKBKHZLPRCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-16-9(13)3-5-17(14,15)12-4-2-8-6-10-7-11-8/h6-7,12H,2-5H2,1H3,(H,10,11).
What are the key properties of methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate?
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate has a molecular weight of 261.30 g/mol, XLogP of -0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate is sourced from PubChem (CID 65231275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).