N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide

C22H16BrN3O3S2 — CID 41235488

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
SMILESO=C(Nc1nc2c(Br)cccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H16BrN3O3S2/c23-17-5-3-7-19-20(17)24-22(30-19)25-21(27)15-8-10-16(11-9-15)31(28,29)26-13-12-14-4-1-2-6-18(14)26/h1-11H,12-13H2,(H,24,25,27)
InChIKeyYLPLJLQXTPPQGD-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.06
Rot. Bonds4

About N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide

N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide (PubChem CID 41235488) has the molecular formula C22H16BrN3O3S2 and a molecular weight of 514.43 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
PubChem CID41235488
Molecular FormulaC22H16BrN3O3S2
Molecular Weight514.43 g/mol
Exact Mass512.98
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
SMILESO=C(Nc1nc2c(Br)cccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H16BrN3O3S2/c23-17-5-3-7-19-20(17)24-22(30-19)25-21(27)15-8-10-16(11-9-15)31(28,29)26-13-12-14-4-1-2-6-18(14)26/h1-11H,12-13H2,(H,24,25,27)
InChIKeyYLPLJLQXTPPQGD-UHFFFAOYSA-N
XLogP5.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3593593
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)benzamide
CID 7202695
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
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-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 109061663
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2147586
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 3651034
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-phenylbenzamide
CID 1010301
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]pyridine-4-carboxamide
CID 4930404
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 2492615

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide (CID 41235488) is N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide is O=C(Nc1nc2c(Br)cccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The InChIKey is YLPLJLQXTPPQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S2/c23-17-5-3-7-19-20(17)24-22(30-19)25-21(27)15-8-10-16(11-9-15)31(28,29)26-13-12-14-4-1-2-6-18(14)26/h1-11H,12-13H2,(H,24,25,27).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide has a molecular weight of 514.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide is sourced from PubChem (CID 41235488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).