1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide

C21H22N2O5S — CID 3244708

IUPAC1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide
SMILESO=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C21H22N2O5S/c24-21(14-2-1-3-14)23-9-8-15-12-17(5-6-18(15)23)29(25,26)22-16-4-7-19-20(13-16)28-11-10-27-19/h4-7,12-14,22H,1-3,8-11H2
InChIKeyNMHLSJWHWXOVII-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.95
Rot. Bonds4

About 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide

1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 3244708) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide
PubChem CID3244708
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide
SMILESO=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C21H22N2O5S/c24-21(14-2-1-3-14)23-9-8-15-12-17(5-6-18(15)23)29(25,26)22-16-4-7-19-20(13-16)28-11-10-27-19/h4-7,12-14,22H,1-3,8-11H2
InChIKeyNMHLSJWHWXOVII-UHFFFAOYSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide (CID 3244708) is 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide is O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21.
What is the InChIKey of 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is NMHLSJWHWXOVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-21(14-2-1-3-14)23-9-8-15-12-17(5-6-18(15)23)29(25,26)22-16-4-7-19-20(13-16)28-11-10-27-19/h4-7,12-14,22H,1-3,8-11H2.
What are the key properties of 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide?
1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 414.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutanecarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 3244708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).