N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide

C17H16N2O4S — CID 154803760

IUPACN-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1ccccc1)C(=C(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-12(20)15(24(22,23)14-10-6-3-7-11-14)16(18)19-17(21)13-8-4-2-5-9-13/h2-11,20H,1H3,(H2,18,19,21)
InChIKeyFYXCDQCGAMKMNJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.66
Rot. Bonds4

About N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide

N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide (PubChem CID 154803760) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide
PubChem CID154803760
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1ccccc1)C(=C(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-12(20)15(24(22,23)14-10-6-3-7-11-14)16(18)19-17(21)13-8-4-2-5-9-13/h2-11,20H,1H3,(H2,18,19,21)
InChIKeyFYXCDQCGAMKMNJ-UHFFFAOYSA-N
XLogP2.66
TPSA107.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-(benzenesulfonyl)-5-fluoro-2-oxo-1H-pyrimidin-4-yl]benzamide
CID 66971839
N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzamide
CID 134868730
N-acetyl-3-[4-(acetylcarbamoyl)phenyl]sulfonylbenzamide
CID 90143381
N-[1-(benzenesulfonyl)-1-hydroxyethyl]benzamide
CID 145847222
N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide
CID 150009457
N-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]benzamide
CID 4486131
N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-propan-2-ylsulfanylbenzamide
CID 47065465
N-[(1Z)-1-amino-3-oxo-2-(phenylsulfonyl)but-1-en-1-yl]benzamide
CID 139030180
{N-[1-(amino-kappaN)-2-[(4-methylphenyl)sulfonyl]-3-(oxo-kappaO)but-1-en-1-yl]benzamidato}(diphenyl)boron
CID 139030183
N-[6-methyl-5-(4-methylphenyl)sulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl]benzamide
CID 139030184
{N-[1-(amino-kappaN)-2-(methylsulfonyl)-3-(oxo-kappaO)but-1-en-1-yl]benzamidato}(diphenyl)boron
CID 139030185
N-(6-methyl-5-methylsulfonyl-2,2-diphenyl-1-oxa-3-aza-2-boranuidacyclohexa-3,5-dien-4-yl)benzamide
CID 139030186

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide (CID 154803760) is N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide is [H]/N=C(\NC(=O)c1ccccc1)C(=C(C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide?
The InChIKey is FYXCDQCGAMKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12(20)15(24(22,23)14-10-6-3-7-11-14)16(18)19-17(21)13-8-4-2-5-9-13/h2-11,20H,1H3,(H2,18,19,21).
What are the key properties of N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide?
N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide has a molecular weight of 344.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-3-hydroxybut-2-enimidoyl]benzamide is sourced from PubChem (CID 154803760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).