2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide

C30H26N2O3S — CID 16841490

IUPAC2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide
SMILESO=C(Cn1cc(S(=O)(=O)c2ccccc2)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H26N2O3S/c33-30(32(20-24-12-4-1-5-13-24)21-25-14-6-2-7-15-25)23-31-22-29(27-18-10-11-19-28(27)31)36(34,35)26-16-8-3-9-17-26/h1-19,22H,20-21,23H2
InChIKeyAHLDVRNNYSFIJR-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.70
Rot. Bonds8

About 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide

2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide (PubChem CID 16841490) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide
PubChem CID16841490
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide
SMILESO=C(Cn1cc(S(=O)(=O)c2ccccc2)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H26N2O3S/c33-30(32(20-24-12-4-1-5-13-24)21-25-14-6-2-7-15-25)23-31-22-29(27-18-10-11-19-28(27)31)36(34,35)26-16-8-3-9-17-26/h1-19,22H,20-21,23H2
InChIKeyAHLDVRNNYSFIJR-UHFFFAOYSA-N
XLogP5.70
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(benzenesulfonyl)indol-1-yl]-N-benzyl-N-methylacetamide
CID 16935296
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560042
2-[3-(benzenesulfonyl)indol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 16935293
3-(benzenesulfonyl)-1-(2-phenylethyl)indole
CID 122715418
2-[3-(4-fluorophenyl)sulfonylindol-1-yl]-N,N-dimethylacetamide
CID 16935905
2-[3-(benzenesulfonyl)indol-1-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 16935299
N-benzyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935583
N-benzyl-2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-N-ethylacetamide
CID 30292178
2-[3-(benzenesulfonyl)indol-1-yl]-N-cyclododecylacetamide
CID 30554001
N-butyl-N-methyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935507
2-[3-(benzenesulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16935388
2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
CID 30558551

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide?
The IUPAC name of 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide (CID 16841490) is 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide is O=C(Cn1cc(S(=O)(=O)c2ccccc2)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide?
The InChIKey is AHLDVRNNYSFIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c33-30(32(20-24-12-4-1-5-13-24)21-25-14-6-2-7-15-25)23-31-22-29(27-18-10-11-19-28(27)31)36(34,35)26-16-8-3-9-17-26/h1-19,22H,20-21,23H2.
What are the key properties of 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide?
2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide has a molecular weight of 494.62 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide is sourced from PubChem (CID 16841490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).