N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide

C20H20N2O5S — CID 89238952

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-2-20(23)21-16-9-10-22(17-6-4-3-5-15(16)17)28(24,25)14-7-8-18-19(13-14)27-12-11-26-18/h2-8,13,16H,1,9-12H2,(H,21,23)
InChIKeyATBRQAYMMPNACS-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.40
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide (PubChem CID 89238952) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
PubChem CID89238952
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-2-20(23)21-16-9-10-22(17-6-4-3-5-15(16)17)28(24,25)14-7-8-18-19(13-14)27-12-11-26-18/h2-8,13,16H,1,9-12H2,(H,21,23)
InChIKeyATBRQAYMMPNACS-UHFFFAOYSA-N
XLogP2.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-(1,2-oxazol-5-yl)furan-2-yl]sulfonyl-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
CID 89238487
N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89237962
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
N-[2-(4-tert-butylphenyl)ethyl]-4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 89237915
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,2,6,6-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89236320
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 40833937
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrrolidine-2-carboxamide
CID 75358107
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 38814292
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236682
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110603917
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide (CID 89238952) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide?
The InChIKey is ATBRQAYMMPNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-20(23)21-16-9-10-22(17-6-4-3-5-15(16)17)28(24,25)14-7-8-18-19(13-14)27-12-11-26-18/h2-8,13,16H,1,9-12H2,(H,21,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide has a molecular weight of 400.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide is sourced from PubChem (CID 89238952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).