N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C23H17Cl2N3O3S2 — CID 3277100

IUPACN-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H17Cl2N3O3S2/c24-18-9-10-19(25)21-20(18)26-23(32-21)27-22(29)15-5-7-17(8-6-15)33(30,31)28-12-11-14-3-1-2-4-16(14)13-28/h1-10H,11-13H2,(H,26,27,29)
InChIKeyCPDZDTCZOLRXCU-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.60
Rot. Bonds4

About N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 3277100) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID3277100
Molecular FormulaC23H17Cl2N3O3S2
Molecular Weight518.45 g/mol
Exact Mass517.01
IUPAC NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H17Cl2N3O3S2/c24-18-9-10-19(25)21-20(18)26-23(32-21)27-22(29)15-5-7-17(8-6-15)33(30,31)28-12-11-14-3-1-2-4-16(14)13-28/h1-10H,11-13H2,(H,26,27,29)
InChIKeyCPDZDTCZOLRXCU-UHFFFAOYSA-N
XLogP5.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
N-(4-chloro-1,3-benzothiazol-7-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26773576
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4067307
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 5253858
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4067266
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
CID 43982023
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4571630
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 4161296
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 16822993
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 43947389
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993217

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 3277100) is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is CPDZDTCZOLRXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c24-18-9-10-19(25)21-20(18)26-23(32-21)27-22(29)15-5-7-17(8-6-15)33(30,31)28-12-11-14-3-1-2-4-16(14)13-28/h1-10H,11-13H2,(H,26,27,29).
What are the key properties of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 518.45 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 3277100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).