2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide

C28H25N3O5S — CID 22467231

IUPAC2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C#N)ccc23)cc1
InChIInChI=1S/C28H25N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,16H2,1-3H3,(H,30,32)
InChIKeyODSGMLHBKUZJKR-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.54
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide

2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide (PubChem CID 22467231) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
PubChem CID22467231
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C#N)ccc23)cc1
InChIInChI=1S/C28H25N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,16H2,1-3H3,(H,30,32)
InChIKeyODSGMLHBKUZJKR-UHFFFAOYSA-N
XLogP4.54
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide (CID 22467231) is 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide is CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C#N)ccc23)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The InChIKey is ODSGMLHBKUZJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,16H2,1-3H3,(H,30,32).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide has a molecular weight of 515.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(6-cyano-1-methylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide is sourced from PubChem (CID 22467231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).