methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate

C11H16N4O5S — CID 114465885

IUPACmethyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(CC/C(N)=N/O)c1ccccc1
InChIInChI=1S/C11H16N4O5S/c1-20-11(16)14-21(18,19)15(8-7-10(12)13-17)9-5-3-2-4-6-9/h2-6,17H,7-8H2,1H3,(H2,12,13)(H,14,16)
InChIKeyVKFBYVXTCMQWCA-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.23
Rot. Bonds6

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

methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate (PubChem CID 114465885) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
PubChem CID114465885
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Namemethyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(CC/C(N)=N/O)c1ccccc1
InChIInChI=1S/C11H16N4O5S/c1-20-11(16)14-21(18,19)15(8-7-10(12)13-17)9-5-3-2-4-6-9/h2-6,17H,7-8H2,1H3,(H2,12,13)(H,14,16)
InChIKeyVKFBYVXTCMQWCA-UHFFFAOYSA-N
XLogP0.23
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.23
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

methyl N-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]carbamate
CID 114463509
4-[N-(methoxycarbonylsulfamoyl)anilino]butanoic acid
CID 114462201
methyl N-[(3-amino-3-hydroxyiminopropyl)-ethylsulfamoyl]carbamate
CID 104929328
N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide
CID 77045007
N'-hydroxy-3-[N-(2-propan-2-ylsulfonylethyl)anilino]propanimidamide
CID 106725316
N'-hydroxy-3-[N-(2-methoxyethyl)anilino]propanimidamide
CID 24710523
methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
CID 61458508
2-[2-amino-N-(methoxycarbonylsulfamoyl)anilino]acetic acid
CID 114461718
methyl N-[(2-aminophenyl)-(2-hydroxyethyl)sulfamoyl]carbamate
CID 114461612
N-(3-amino-3-hydroxyiminopropyl)-N-phenyl-3-propoxypropanamide
CID 76948308
methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
CID 114465981
4-[N-(2-methoxyethylsulfamoyl)anilino]butanoic acid
CID 114814446

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate?
The IUPAC name of methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate (CID 114465885) is methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(CC/C(N)=N/O)c1ccccc1.
What is the InChIKey of methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate?
The InChIKey is VKFBYVXTCMQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-20-11(16)14-21(18,19)15(8-7-10(12)13-17)9-5-3-2-4-6-9/h2-6,17H,7-8H2,1H3,(H2,12,13)(H,14,16).
What are the key properties of methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate?
methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate has a molecular weight of 316.34 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate is sourced from PubChem (CID 114465885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).