N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine

C32H32N2O2S — CID 177394867

IUPACN,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2c(CCN(Cc3ccccc3)Cc3ccccc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C32H32N2O2S/c1-25-17-19-29(20-18-25)37(35,36)34-31(26(2)30-15-9-10-16-32(30)34)21-22-33(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-20H,21-24H2,1-2H3
InChIKeyOEOUQYULKYQSJL-UHFFFAOYSA-N
MW508.69 g/mol
LogP6.74
Rot. Bonds9

About N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine

N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine (PubChem CID 177394867) has the molecular formula C32H32N2O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
PubChem CID177394867
Molecular FormulaC32H32N2O2S
Molecular Weight508.69 g/mol
Exact Mass508.22
IUPAC NameN,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2c(CCN(Cc3ccccc3)Cc3ccccc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C32H32N2O2S/c1-25-17-19-29(20-18-25)37(35,36)34-31(26(2)30-15-9-10-16-32(30)34)21-22-33(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-20H,21-24H2,1-2H3
InChIKeyOEOUQYULKYQSJL-UHFFFAOYSA-N
XLogP6.74
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-2-(1-benzyl-3-methylindol-2-yl)ethanamine
CID 175597722
[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol
CID 139603380
N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
CID 101493083
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
N-benzyl-N-(1,3-dimethylindol-2-yl)-4-methylbenzenesulfonamide
CID 132549747
3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 118885458
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 175597794
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine?
The IUPAC name of N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine (CID 177394867) is N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine is Cc1ccc(S(=O)(=O)n2c(CCN(Cc3ccccc3)Cc3ccccc3)c(C)c3ccccc32)cc1.
What is the InChIKey of N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine?
The InChIKey is OEOUQYULKYQSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2S/c1-25-17-19-29(20-18-25)37(35,36)34-31(26(2)30-15-9-10-16-32(30)34)21-22-33(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-20H,21-24H2,1-2H3.
What are the key properties of N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine?
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine has a molecular weight of 508.69 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine is sourced from PubChem (CID 177394867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).