3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide

C18H18N2O4S — CID 74374103

IUPAC3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)NO
InChIInChI=1S/C18H18N2O4S/c21-18(19-22)9-7-14-6-8-15-10-11-20(13-16(15)12-14)25(23,24)17-4-2-1-3-5-17/h1-9,12,22H,10-11,13H2,(H,19,21)
InChIKeyMXBPITJZAOLFJE-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.95
Rot. Bonds4

About 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide

3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide (PubChem CID 74374103) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
PubChem CID74374103
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)NO
InChIInChI=1S/C18H18N2O4S/c21-18(19-22)9-7-14-6-8-15-10-11-20(13-16(15)12-14)25(23,24)17-4-2-1-3-5-17/h1-9,12,22H,10-11,13H2,(H,19,21)
InChIKeyMXBPITJZAOLFJE-UHFFFAOYSA-N
XLogP1.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74326373
(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 24958448
(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
CID 56683440
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 59158660
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
CID 16930774
(E)-3-[1'-(benzenesulfonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208878
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide (CID 74374103) is 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)NO.
What is the InChIKey of 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide?
The InChIKey is MXBPITJZAOLFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-18(19-22)9-7-14-6-8-15-10-11-20(13-16(15)12-14)25(23,24)17-4-2-1-3-5-17/h1-9,12,22H,10-11,13H2,(H,19,21).
What are the key properties of 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide?
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide has a molecular weight of 358.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 74374103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).