3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide

C22H18Cl2N2O3S — CID 3949751

IUPAC3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H18Cl2N2O3S/c23-20-9-8-19(13-21(20)24)30(28,29)25-18-7-3-6-16(12-18)22(27)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13,25H,10-11,14H2
InChIKeySMBLJFHBJGXIFP-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.99
Rot. Bonds4

About 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide

3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 3949751) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID3949751
Molecular FormulaC22H18Cl2N2O3S
Molecular Weight461.37 g/mol
Exact Mass460.04
IUPAC Name3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H18Cl2N2O3S/c23-20-9-8-19(13-21(20)24)30(28,29)25-18-7-3-6-16(12-18)22(27)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13,25H,10-11,14H2
InChIKeySMBLJFHBJGXIFP-UHFFFAOYSA-N
XLogP4.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55786880
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
N-(2-benzamidoethyl)-3-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 24659997
2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 2355911
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656521
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propylbenzamide
CID 17495670
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide (CID 3949751) is 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is SMBLJFHBJGXIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c23-20-9-8-19(13-21(20)24)30(28,29)25-18-7-3-6-16(12-18)22(27)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13,25H,10-11,14H2.
What are the key properties of 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide?
3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 461.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 3949751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).