N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide

C17H16N2O3S — CID 167097039

IUPACN-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide
SMILESC=CC(=O)N1Cc2ccc(NS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C17H16N2O3S/c1-2-17(20)19-11-13-8-9-15(10-14(13)12-19)18-23(21,22)16-6-4-3-5-7-16/h2-10,18H,1,11-12H2
InChIKeyQOXQLJKIAJMZGP-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.52
Rot. Bonds4

About N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide

N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide (PubChem CID 167097039) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide
PubChem CID167097039
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide
SMILESC=CC(=O)N1Cc2ccc(NS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C17H16N2O3S/c1-2-17(20)19-11-13-8-9-15(10-14(13)12-19)18-23(21,22)16-6-4-3-5-7-16/h2-10,18H,1,11-12H2
InChIKeyQOXQLJKIAJMZGP-UHFFFAOYSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 46771316
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 118582208
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
6-(pyridin-2-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447420
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide?
The IUPAC name of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide (CID 167097039) is N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide?
The canonical SMILES for N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide is C=CC(=O)N1Cc2ccc(NS(=O)(=O)c3ccccc3)cc2C1.
What is the InChIKey of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide?
The InChIKey is QOXQLJKIAJMZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-17(20)19-11-13-8-9-15(10-14(13)12-19)18-23(21,22)16-6-4-3-5-7-16/h2-10,18H,1,11-12H2.
What are the key properties of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide?
N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide is sourced from PubChem (CID 167097039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).