methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate

C10H20N2O4S2 — CID 54992633

IUPACmethyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
SMILESCCN(CCC(N)=S)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C10H20N2O4S2/c1-3-12(7-6-9(11)17)18(14,15)8-4-5-10(13)16-2/h3-8H2,1-2H3,(H2,11,17)
InChIKeyAPPZWHAUPSEUDL-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.27
Rot. Bonds9

About methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate

methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate (PubChem CID 54992633) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
PubChem CID54992633
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
SMILESCCN(CCC(N)=S)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C10H20N2O4S2/c1-3-12(7-6-9(11)17)18(14,15)8-4-5-10(13)16-2/h3-8H2,1-2H3,(H2,11,17)
InChIKeyAPPZWHAUPSEUDL-UHFFFAOYSA-N
XLogP0.27
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]propanoate
CID 54992634
2-[(2-amino-2-oxoethyl)-(4-methoxy-4-oxobutyl)sulfonylamino]acetic acid
CID 107435713
methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 61460350
methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
CID 61460452
methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate
CID 79673015
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 107478984
methyl 3-[ethyl(methylsulfamoyl)amino]propanoate
CID 114811511
methyl 4-[butan-2-yl(methyl)sulfamoyl]butanoate
CID 55139195
2-[ethyl-(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid
CID 62818553
N-(2-aminoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide
CID 63290294
ethyl 3-[ethyl-(2-methoxy-2-oxoethyl)sulfamoyl]propanoate
CID 54998323
3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
CID 63290273

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate (CID 54992633) is methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate is CCN(CCC(N)=S)S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate?
The InChIKey is APPZWHAUPSEUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-3-12(7-6-9(11)17)18(14,15)8-4-5-10(13)16-2/h3-8H2,1-2H3,(H2,11,17).
What are the key properties of methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate?
methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate has a molecular weight of 296.41 g/mol, XLogP of 0.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate is sourced from PubChem (CID 54992633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).