methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate

C7H16N4O5S — CID 104929328

IUPACmethyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate
SMILESCCN(CCC(N)=NO)S(=O)(=O)NC(=O)OC
InChIInChI=1S/C7H16N4O5S/c1-3-11(5-4-6(8)9-13)17(14,15)10-7(12)16-2/h13H,3-5H2,1-2H3,(H2,8,9)(H,10,12)
InChIKeyNULHMNXZLQLFFC-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.95
Rot. Bonds6

About methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate

methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate (PubChem CID 104929328) has the molecular formula C7H16N4O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate
PubChem CID104929328
Molecular FormulaC7H16N4O5S
Molecular Weight268.29 g/mol
Exact Mass268.08
IUPAC Namemethyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate
SMILESCCN(CCC(N)=NO)S(=O)(=O)NC(=O)OC
InChIInChI=1S/C7H16N4O5S/c1-3-11(5-4-6(8)9-13)17(14,15)10-7(12)16-2/h13H,3-5H2,1-2H3,(H2,8,9)(H,10,12)
InChIKeyNULHMNXZLQLFFC-UHFFFAOYSA-N
XLogP-0.95
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl(methoxycarbonylsulfamoyl)amino]propanoic acid
CID 114462295
methyl N-[2-bromoethyl(ethyl)sulfamoyl]carbamate
CID 114466563
methyl N-[2-chloroethyl(ethyl)sulfamoyl]carbamate
CID 114466223
methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
CID 114465885
3-[dimethylsulfamoyl(ethyl)amino]-N'-hydroxypropanimidamide
CID 76910450
methyl N-[2-hydroxyethyl(propyl)sulfamoyl]carbamate
CID 114464146
N'-hydroxy-3-[2-methoxyethyl(propylsulfamoyl)amino]propanimidamide
CID 104978456
ethyl N-[ethyl(3-hydroxypropyl)sulfamoyl]carbamate
CID 114464365
3-[ethyl(piperidin-1-ylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 54993145
ethyl N-[(3-amino-3-hydroxyimino-2-methylpropyl)-ethylsulfamoyl]carbamate
CID 104929326
3-[ethylsulfamoyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 104978381
methyl 3-[ethyl(methylsulfamoyl)amino]propanoate
CID 114811511

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate (CID 104929328) is methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate is CCN(CCC(N)=NO)S(=O)(=O)NC(=O)OC.
What is the InChIKey of methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate?
The InChIKey is NULHMNXZLQLFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O5S/c1-3-11(5-4-6(8)9-13)17(14,15)10-7(12)16-2/h13H,3-5H2,1-2H3,(H2,8,9)(H,10,12).
What are the key properties of methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate?
methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate has a molecular weight of 268.29 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate is sourced from PubChem (CID 104929328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).