4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H16ClN3O3S2 — CID 87487866

IUPAC4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2nccs2)cc1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C19H16ClN3O3S2/c20-17-3-1-2-14-12-23(10-8-16(14)17)18(24)13-4-6-15(7-5-13)28(25,26)22-19-21-9-11-27-19/h1-7,9,11H,8,10,12H2,(H,21,22)
InChIKeyFDKXIJQBAWCPOS-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.80
Rot. Bonds4

About 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87487866) has the molecular formula C19H16ClN3O3S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87487866
Molecular FormulaC19H16ClN3O3S2
Molecular Weight433.94 g/mol
Exact Mass433.03
IUPAC Name4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2nccs2)cc1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C19H16ClN3O3S2/c20-17-3-1-2-14-12-23(10-8-16(14)17)18(24)13-4-6-15(7-5-13)28(25,26)22-19-21-9-11-27-19/h1-7,9,11H,8,10,12H2,(H,21,22)
InChIKeyFDKXIJQBAWCPOS-UHFFFAOYSA-N
XLogP3.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-phenylbenzenesulfonamide
CID 41265423
1-[2-(2,6-dichlorophenyl)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 59432922
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 42470440
2-(2,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide;N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 161412345
4-[4-hydroxy-4-(4-methylphenyl)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87488147
1-(4-fluorobenzoyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17223956
3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
4-[3-(phenoxymethyl)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87501167
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
N-[1-(2-chlorophenyl)ethyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487830
4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465879
4-[3-(4-methoxyphenoxy)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87487491

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87487866) is 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2nccs2)cc1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is FDKXIJQBAWCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S2/c20-17-3-1-2-14-12-23(10-8-16(14)17)18(24)13-4-6-15(7-5-13)28(25,26)22-19-21-9-11-27-19/h1-7,9,11H,8,10,12H2,(H,21,22).
What are the key properties of 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 433.94 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87487866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).