methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate

C10H14N4O5S — CID 114465981

IUPACmethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)c1ccccc1/C(N)=N/O
InChIInChI=1S/C10H14N4O5S/c1-14(20(17,18)13-10(15)19-2)8-6-4-3-5-7(8)9(11)12-16/h3-6,16H,1-2H3,(H2,11,12)(H,13,15)
InChIKeyWUCDYMNJPQMTDX-UHFFFAOYSA-N
MW302.31 g/mol
LogP-0.18
Rot. Bonds4

About methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate

methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate (PubChem CID 114465981) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
PubChem CID114465981
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Namemethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)c1ccccc1/C(N)=N/O
InChIInChI=1S/C10H14N4O5S/c1-14(20(17,18)13-10(15)19-2)8-6-4-3-5-7(8)9(11)12-16/h3-6,16H,1-2H3,(H2,11,12)(H,13,15)
InChIKeyWUCDYMNJPQMTDX-UHFFFAOYSA-N
XLogP-0.18
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.18
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

ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
CID 114465982
methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
CID 114465885
methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
CID 114467313
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
2-[2-amino-N-(methoxycarbonylsulfamoyl)anilino]acetic acid
CID 114461718
methyl N-[(2-aminophenyl)-(2-hydroxyethyl)sulfamoyl]carbamate
CID 114461612
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211661
N'-hydroxy-3-methoxy-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzenecarboximidamide
CID 107469795
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylheptanamide
CID 114753751
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
N'-hydroxy-2-[methyl(pentyl)amino]benzenecarboximidamide
CID 43294941

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
The IUPAC name of methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate (CID 114465981) is methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(C)c1ccccc1/C(N)=N/O.
What is the InChIKey of methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
The InChIKey is WUCDYMNJPQMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-14(20(17,18)13-10(15)19-2)8-6-4-3-5-7(8)9(11)12-16/h3-6,16H,1-2H3,(H2,11,12)(H,13,15).
What are the key properties of methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate has a molecular weight of 302.31 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate is sourced from PubChem (CID 114465981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).