(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide

C15H14N2O4S2 — CID 56683440

IUPAC(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C2)NO
InChIInChI=1S/C15H14N2O4S2/c18-14(16-19)6-4-11-3-5-12-9-17(10-13(12)8-11)23(20,21)15-2-1-7-22-15/h1-8,19H,9-10H2,(H,16,18)/b6-4+
InChIKeySTCUWCYDLVMFEY-GQCTYLIASA-N
MW350.42 g/mol
LogP1.97
Rot. Bonds4

About (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide

(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide (PubChem CID 56683440) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
PubChem CID56683440
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C2)NO
InChIInChI=1S/C15H14N2O4S2/c18-14(16-19)6-4-11-3-5-12-9-17(10-13(12)8-11)23(20,21)15-2-1-7-22-15/h1-8,19H,9-10H2,(H,16,18)/b6-4+
InChIKeySTCUWCYDLVMFEY-GQCTYLIASA-N
XLogP1.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-hydroxy-3-[2-(thiophene-2-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74373668
(E)-N-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 24958448
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 9496389
(E)-N-hydroxy-3-[2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 24958452
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
5-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930629

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide (CID 56683440) is (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C2)NO.
What is the InChIKey of (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
The InChIKey is STCUWCYDLVMFEY-GQCTYLIASA-N. The full InChI is InChI=1S/C15H14N2O4S2/c18-14(16-19)6-4-11-3-5-12-9-17(10-13(12)8-11)23(20,21)15-2-1-7-22-15/h1-8,19H,9-10H2,(H,16,18)/b6-4+.
What are the key properties of (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide?
(E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-(2-thiophen-2-ylsulfonyl-1,3-dihydroisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 56683440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).