2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide

C28H26N6O5S — CID 22467240

IUPAC2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(-c4nn[nH]n4)ccc23)cc1
InChIInChI=1S/C28H26N6O5S/c1-16(2)17-4-8-20(9-5-17)40(36,37)31-28(35)26(18-7-11-24-25(13-18)39-15-38-24)22-14-34(3)23-12-19(6-10-21(22)23)27-29-32-33-30-27/h4-14,16,26H,15H2,1-3H3,(H,31,35)(H,29,30,32,33)
InChIKeyYZWRJRVDHDWEOE-UHFFFAOYSA-N
MW558.62 g/mol
LogP3.85
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide

2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide (PubChem CID 22467240) has the molecular formula C28H26N6O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide
PubChem CID22467240
Molecular FormulaC28H26N6O5S
Molecular Weight558.62 g/mol
Exact Mass558.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(-c4nn[nH]n4)ccc23)cc1
InChIInChI=1S/C28H26N6O5S/c1-16(2)17-4-8-20(9-5-17)40(36,37)31-28(35)26(18-7-11-24-25(13-18)39-15-38-24)22-14-34(3)23-12-19(6-10-21(22)23)27-29-32-33-30-27/h4-14,16,26H,15H2,1-3H3,(H,31,35)(H,29,30,32,33)
InChIKeyYZWRJRVDHDWEOE-UHFFFAOYSA-N
XLogP3.85
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide (CID 22467240) is 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide is CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(-c4nn[nH]n4)ccc23)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The InChIKey is YZWRJRVDHDWEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5S/c1-16(2)17-4-8-20(9-5-17)40(36,37)31-28(35)26(18-7-11-24-25(13-18)39-15-38-24)22-14-34(3)23-12-19(6-10-21(22)23)27-29-32-33-30-27/h4-14,16,26H,15H2,1-3H3,(H,31,35)(H,29,30,32,33).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide?
2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide has a molecular weight of 558.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[1-methyl-6-(2H-tetrazol-5-yl)indol-3-yl]-N-(4-propan-2-ylphenyl)sulfonylacetamide is sourced from PubChem (CID 22467240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).