N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide

C29H24N2O3S2 — CID 11214429

IUPACN-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Cc1c(Sc2ccccc2)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24N2O3S2/c1-21(32)30-26-18-10-8-12-22(26)20-28-29(35-23-13-4-2-5-14-23)25-17-9-11-19-27(25)31(28)36(33,34)24-15-6-3-7-16-24/h2-19H,20H2,1H3,(H,30,32)
InChIKeyLHMDDJLMYWISFX-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.58
Rot. Bonds7

About N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide

N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide (PubChem CID 11214429) has the molecular formula C29H24N2O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide
PubChem CID11214429
Molecular FormulaC29H24N2O3S2
Molecular Weight512.66 g/mol
Exact Mass512.12
IUPAC NameN-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1Cc1c(Sc2ccccc2)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24N2O3S2/c1-21(32)30-26-18-10-8-12-22(26)20-28-29(35-23-13-4-2-5-14-23)25-17-9-11-19-27(25)31(28)36(33,34)24-15-6-3-7-16-24/h2-19H,20H2,1H3,(H,30,32)
InChIKeyLHMDDJLMYWISFX-UHFFFAOYSA-N
XLogP6.58
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
CID 25242898
1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole
CID 25242839
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
CID 4623225
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
N-(2-hydroxyethyl)-2-(1-methyl-3-phenylsulfanylindol-2-yl)acetamide
CID 630980
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
N-[2-[(2-acetamidophenyl)methylsulfonylmethyl]phenyl]acetamide
CID 154198848
N-[2-(hydroxymethyl)phenyl]acetamide;hydrochloride
CID 142950008
ethane;N-[2-(hydroxymethyl)phenyl]acetamide
CID 91162619
methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
CID 102397744
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide (CID 11214429) is N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccccc1Cc1c(Sc2ccccc2)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide?
The InChIKey is LHMDDJLMYWISFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S2/c1-21(32)30-26-18-10-8-12-22(26)20-28-29(35-23-13-4-2-5-14-23)25-17-9-11-19-27(25)31(28)36(33,34)24-15-6-3-7-16-24/h2-19H,20H2,1H3,(H,30,32).
What are the key properties of N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide?
N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide has a molecular weight of 512.66 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 11214429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).