5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide

C21H22F2N2O4S — CID 76866005

IUPAC5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C=CC(=O)N2CCCc3cc(F)cc(F)c32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H22F2N2O4S/c1-24(2)30(27,28)19-11-14(6-8-18(19)29-3)7-9-20(26)25-10-4-5-15-12-16(22)13-17(23)21(15)25/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyFZMJZZSPHNNFLC-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.22
Rot. Bonds5

About 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide

5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 76866005) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID76866005
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C=CC(=O)N2CCCc3cc(F)cc(F)c32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H22F2N2O4S/c1-24(2)30(27,28)19-11-14(6-8-18(19)29-3)7-9-20(26)25-10-4-5-15-12-16(22)13-17(23)21(15)25/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyFZMJZZSPHNNFLC-UHFFFAOYSA-N
XLogP3.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 9295204
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26881910
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9106601
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 24678481
2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 72689425
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(9H-fluoren-2-yl)prop-2-enamide
CID 26889820
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 26532538
2-[4-[(E)-3-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 60581774
2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
CID 175257650
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2,2-diphenylethyl)prop-2-enamide
CID 26795755

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide (CID 76866005) is 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide is COc1ccc(C=CC(=O)N2CCCc3cc(F)cc(F)c32)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is FZMJZZSPHNNFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-24(2)30(27,28)19-11-14(6-8-18(19)29-3)7-9-20(26)25-10-4-5-15-12-16(22)13-17(23)21(15)25/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 436.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 76866005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).