4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H26ClFN4O3S2 — CID 24892245

IUPAC4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C26H25FN4O3S2.ClH/c1-29(2)15-16-30(26-28-22-12-9-20(27)17-24(22)35-26)25(32)19-7-10-21(11-8-19)36(33,34)31-14-13-18-5-3-4-6-23(18)31;/h3-12,17H,13-16H2,1-2H3;1H
InChIKeyIOUGQRIKFWIKNL-UHFFFAOYSA-N
MW561.10 g/mol
LogP4.82
Rot. Bonds7

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 24892245) has the molecular formula C26H26ClFN4O3S2 and a molecular weight of 561.10 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID24892245
Molecular FormulaC26H26ClFN4O3S2
Molecular Weight561.10 g/mol
Exact Mass560.11
IUPAC Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C26H25FN4O3S2.ClH/c1-29(2)15-16-30(26-28-22-12-9-20(27)17-24(22)35-26)25(32)19-7-10-21(11-8-19)36(33,34)31-14-13-18-5-3-4-6-23(18)31;/h3-12,17H,13-16H2,1-2H3;1H
InChIKeyIOUGQRIKFWIKNL-UHFFFAOYSA-N
XLogP4.82
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.10
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 24892245) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is IOUGQRIKFWIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S2.ClH/c1-29(2)15-16-30(26-28-22-12-9-20(27)17-24(22)35-26)25(32)19-7-10-21(11-8-19)36(33,34)31-14-13-18-5-3-4-6-23(18)31;/h3-12,17H,13-16H2,1-2H3;1H.
What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 561.10 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 24892245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).