methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate

C10H14N4O4S — CID 114467313

IUPACmethyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
SMILES[H]/N=C(\N)c1cccc(N(C)S(=O)(=O)NC(=O)OC)c1
InChIInChI=1S/C10H14N4O4S/c1-14(19(16,17)13-10(15)18-2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H3,11,12)(H,13,15)
InChIKeyJZRAGUJYYUIEGF-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.01
Rot. Bonds4

About methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate

methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate (PubChem CID 114467313) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
PubChem CID114467313
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Namemethyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
SMILES[H]/N=C(\N)c1cccc(N(C)S(=O)(=O)NC(=O)OC)c1
InChIInChI=1S/C10H14N4O4S/c1-14(19(16,17)13-10(15)18-2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H3,11,12)(H,13,15)
InChIKeyJZRAGUJYYUIEGF-UHFFFAOYSA-N
XLogP0.01
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]benzenecarboximidamide
CID 62971388
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
4-(3-carbamimidoyl-N-methylanilino)-N-methylpyridine-2-carboxamide
CID 62969464
3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
CID 112589680
propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate
CID 114467292
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
CID 55142333
methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
CID 74763858

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate (CID 114467313) is methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate is [H]/N=C(\N)c1cccc(N(C)S(=O)(=O)NC(=O)OC)c1.
What is the InChIKey of methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate?
The InChIKey is JZRAGUJYYUIEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-14(19(16,17)13-10(15)18-2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H3,11,12)(H,13,15).
What are the key properties of methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate?
methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate has a molecular weight of 286.31 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate is sourced from PubChem (CID 114467313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).