3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

C20H17ClN2O4S — CID 16943990

IUPAC3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESO=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C20H17ClN2O4S/c21-16-3-1-4-18(12-16)28(25,26)22-17-7-6-14-8-9-23(13-15(14)11-17)20(24)19-5-2-10-27-19/h1-7,10-12,22H,8-9,13H2
InChIKeyQMQZGJASRLGRAA-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.93
Rot. Bonds4

About 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16943990) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16943990
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESO=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C20H17ClN2O4S/c21-16-3-1-4-18(12-16)28(25,26)22-17-7-6-14-8-9-23(13-15(14)11-17)20(24)19-5-2-10-27-19/h1-7,10-12,22H,8-9,13H2
InChIKeyQMQZGJASRLGRAA-UHFFFAOYSA-N
XLogP3.93
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943996
1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944023
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2-methylpropoxy)benzenesulfonamide
CID 16944049
5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
CID 16944032
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943244
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926060
furan-2-yl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284651
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943248
3-chloro-N-[3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxalin-2-yl]benzenesulfonamide
CID 27815789
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16943990) is 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is O=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is QMQZGJASRLGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-16-3-1-4-18(12-16)28(25,26)22-17-7-6-14-8-9-23(13-15(14)11-17)20(24)19-5-2-10-27-19/h1-7,10-12,22H,8-9,13H2.
What are the key properties of 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 416.89 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16943990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).