4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C23H23N3O3S2 — CID 3602995

IUPAC4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2C1
InChIInChI=1S/C23H23N3O3S2/c1-15-6-11-19-21(14-15)30-23(24-19)25-22(27)17-7-9-18(10-8-17)31(28,29)26-13-12-16-4-2-3-5-20(16)26/h2-5,7-10,15H,6,11-14H2,1H3,(H,24,25,27)
InChIKeyIQHOLQLYDHNCLW-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.27
Rot. Bonds4

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3602995) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID3602995
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2C1
InChIInChI=1S/C23H23N3O3S2/c1-15-6-11-19-21(14-15)30-23(24-19)25-22(27)17-7-9-18(10-8-17)31(28,29)26-13-12-16-4-2-3-5-20(16)26/h2-5,7-10,15H,6,11-14H2,1H3,(H,24,25,27)
InChIKeyIQHOLQLYDHNCLW-UHFFFAOYSA-N
XLogP4.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 3602995) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2C1.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is IQHOLQLYDHNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-15-6-11-19-21(14-15)30-23(24-19)25-22(27)17-7-9-18(10-8-17)31(28,29)26-13-12-16-4-2-3-5-20(16)26/h2-5,7-10,15H,6,11-14H2,1H3,(H,24,25,27).
What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 453.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3602995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).