N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

C23H17Cl2N3O3S2 — CID 3593593

IUPACN-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESO=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H17Cl2N3O3S2/c24-17-11-12-19-21(20(17)25)26-23(32-19)27-22(29)15-7-9-16(10-8-15)33(30,31)28-13-3-5-14-4-1-2-6-18(14)28/h1-2,4,6-12H,3,5,13H2,(H,26,27,29)
InChIKeyZBCCCSAUCVCFAG-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.00
Rot. Bonds4

About N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 3593593) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
PubChem CID3593593
Molecular FormulaC23H17Cl2N3O3S2
Molecular Weight518.45 g/mol
Exact Mass517.01
IUPAC NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESO=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H17Cl2N3O3S2/c24-17-11-12-19-21(20(17)25)26-23(32-19)27-22(29)15-7-9-16(10-8-15)33(30,31)28-13-3-5-14-4-1-2-6-18(14)28/h1-2,4,6-12H,3,5,13H2,(H,26,27,29)
InChIKeyZBCCCSAUCVCFAG-UHFFFAOYSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4524435
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 41235488
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2361843
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2147586
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;hydrochloride
CID 44827108
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3590382
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 16557757
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-pyridazin-3-ylbenzamide
CID 175506682
N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2159031
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 30267246

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 3593593) is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The canonical SMILES for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The InChIKey is ZBCCCSAUCVCFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c24-17-11-12-19-21(20(17)25)26-23(32-19)27-22(29)15-7-9-16(10-8-15)33(30,31)28-13-3-5-14-4-1-2-6-18(14)28/h1-2,4,6-12H,3,5,13H2,(H,26,27,29).
What are the key properties of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 518.45 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 3593593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).