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

C22H21N3O3S2 — CID 4175490

IUPAC4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O3S2/c26-21(24-22-23-18-6-2-4-8-20(18)29-22)16-9-11-17(12-10-16)30(27,28)25-14-13-15-5-1-3-7-19(15)25/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,23,24,26)
InChIKeyZXAQTOLTHDKWSE-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.03
Rot. Bonds4

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

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4175490) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID4175490
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O3S2/c26-21(24-22-23-18-6-2-4-8-20(18)29-22)16-9-11-17(12-10-16)30(27,28)25-14-13-15-5-1-3-7-19(15)25/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,23,24,26)
InChIKeyZXAQTOLTHDKWSE-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.03
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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 4175490) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ZXAQTOLTHDKWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c26-21(24-22-23-18-6-2-4-8-20(18)29-22)16-9-11-17(12-10-16)30(27,28)25-14-13-15-5-1-3-7-19(15)25/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,23,24,26).
What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.03, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4175490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).