4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide

C12H17N3O4S — CID 76930247

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
SMILESCS(=O)(=O)CCCNC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)8-2-7-14-12(16)10-5-3-9(4-6-10)11(13)15-17/h3-6,17H,2,7-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyRZWCCPKUAUTOHV-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.05
Rot. Bonds6

About 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide

4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide (PubChem CID 76930247) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
PubChem CID76930247
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
SMILESCS(=O)(=O)CCCNC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)8-2-7-14-12(16)10-5-3-9(4-6-10)11(13)15-17/h3-6,17H,2,7-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyRZWCCPKUAUTOHV-UHFFFAOYSA-N
XLogP-0.05
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
4-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 47261727
N-(5-amino-5-oxopentyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106240158
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43553032
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 55229447
4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
CID 115521654
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 76927606
N-[2-[ethyl(methyl)amino]ethyl]-4-(N'-hydroxycarbamimidoyl)benzamide
CID 76947328
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide (CID 76930247) is 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide is CS(=O)(=O)CCCNC(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide?
The InChIKey is RZWCCPKUAUTOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)8-2-7-14-12(16)10-5-3-9(4-6-10)11(13)15-17/h3-6,17H,2,7-8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide?
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide has a molecular weight of 299.35 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 76930247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).