N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide

C18H18N2O4S — CID 74326373

IUPACN-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)cc1
InChIInChI=1S/C18H18N2O4S/c1-13-2-7-17(8-3-13)25(23,24)20-11-15-6-4-14(10-16(15)12-20)5-9-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)
InChIKeySKHDZZKAWBKUJP-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.22
Rot. Bonds4

About N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide

N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 74326373) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID74326373
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)cc1
InChIInChI=1S/C18H18N2O4S/c1-13-2-7-17(8-3-13)25(23,24)20-11-15-6-4-14(10-16(15)12-20)5-9-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21)
InChIKeySKHDZZKAWBKUJP-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

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-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
(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 59158660
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
(E)-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2600144
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87740536
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173149553

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 74326373) is N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)N2Cc3ccc(C=CC(=O)NO)cc3C2)cc1.
What is the InChIKey of N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is SKHDZZKAWBKUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-13-2-7-17(8-3-13)25(23,24)20-11-15-6-4-14(10-16(15)12-20)5-9-18(21)19-22/h2-10,22H,11-12H2,1H3,(H,19,21).
What are the key properties of N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide?
N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 358.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 74326373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).