propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate

C11H16N4O4S — CID 114467292

IUPACpropan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate
SMILES[H]/N=C(\N)c1cccc(NS(=O)(=O)NC(=O)OC(C)C)c1
InChIInChI=1S/C11H16N4O4S/c1-7(2)19-11(16)15-20(17,18)14-9-5-3-4-8(6-9)10(12)13/h3-7,14H,1-2H3,(H3,12,13)(H,15,16)
InChIKeyCEABXKRTZSQNPQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.76
Rot. Bonds5

About propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate

propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate (PubChem CID 114467292) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate
PubChem CID114467292
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Namepropan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate
SMILES[H]/N=C(\N)c1cccc(NS(=O)(=O)NC(=O)OC(C)C)c1
InChIInChI=1S/C11H16N4O4S/c1-7(2)19-11(16)15-20(17,18)14-9-5-3-4-8(6-9)10(12)13/h3-7,14H,1-2H3,(H3,12,13)(H,15,16)
InChIKeyCEABXKRTZSQNPQ-UHFFFAOYSA-N
XLogP0.76
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.76
H-Bond Donors ≤ 54
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

methyl 3-(propan-2-yloxycarbonylsulfamoylamino)benzoate
CID 114465381
propan-2-yl N-[(4-carbamimidoyl-2-fluorophenyl)sulfamoyl]carbamate
CID 114467559
4-(propan-2-yloxycarbonylsulfamoylamino)benzoic acid
CID 114461975
propan-2-yl N-[(3-hydroxy-4-methylphenyl)sulfamoyl]carbamate
CID 114463997
3-[(3-methoxyphenyl)sulfamoyl]benzenecarboximidamide
CID 71454986
propan-2-yl N-[(2-aminophenyl)sulfamoyl]carbamate
CID 114461496
3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide
CID 70078867
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
methyl N-[(3-carbamimidoylphenyl)-methylsulfamoyl]carbamate
CID 114467313
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
methyl N-[(3-sulfamoylphenyl)sulfamoyl]carbamate
CID 113343903

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate?
The IUPAC name of propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate (CID 114467292) is propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate?
The canonical SMILES for propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate is [H]/N=C(\N)c1cccc(NS(=O)(=O)NC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate?
The InChIKey is CEABXKRTZSQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-7(2)19-11(16)15-20(17,18)14-9-5-3-4-8(6-9)10(12)13/h3-7,14H,1-2H3,(H3,12,13)(H,15,16).
What are the key properties of propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate?
propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate has a molecular weight of 300.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3-carbamimidoylphenyl)sulfamoyl]carbamate is sourced from PubChem (CID 114467292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).