N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine

C32H29F3N2O2S — CID 101493083

IUPACN,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2c(CCN(Cc3ccccc3)Cc3ccccc3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C32H29F3N2O2S/c1-24-12-15-30(16-13-24)40(38,39)37-29(21-27-20-28(32(33,34)35)14-17-31(27)37)18-19-36(22-25-8-4-2-5-9-25)23-26-10-6-3-7-11-26/h2-17,20-21H,18-19,22-23H2,1H3
InChIKeyVYTUSZDBAKYTAQ-UHFFFAOYSA-N
MW562.66 g/mol
LogP7.45
Rot. Bonds9

About N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine

N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine (PubChem CID 101493083) has the molecular formula C32H29F3N2O2S and a molecular weight of 562.66 g/mol. Its IUPAC name is N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
PubChem CID101493083
Molecular FormulaC32H29F3N2O2S
Molecular Weight562.66 g/mol
Exact Mass562.19
IUPAC NameN,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2c(CCN(Cc3ccccc3)Cc3ccccc3)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C32H29F3N2O2S/c1-24-12-15-30(16-13-24)40(38,39)37-29(21-27-20-28(32(33,34)35)14-17-31(27)37)18-19-36(22-25-8-4-2-5-9-25)23-26-10-6-3-7-11-26/h2-17,20-21H,18-19,22-23H2,1H3
InChIKeyVYTUSZDBAKYTAQ-UHFFFAOYSA-N
XLogP7.45
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
CID 141293462
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
CID 68677015
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 141164528
3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70664529
1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-5-(trifluoromethyl)indole
CID 177413568
4-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68676877
1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole
CID 139760341
methyl 3-[1-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]propanoate
CID 68675996

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine?
The IUPAC name of N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine (CID 101493083) is N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine is Cc1ccc(S(=O)(=O)n2c(CCN(Cc3ccccc3)Cc3ccccc3)cc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine?
The InChIKey is VYTUSZDBAKYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O2S/c1-24-12-15-30(16-13-24)40(38,39)37-29(21-27-20-28(32(33,34)35)14-17-31(27)37)18-19-36(22-25-8-4-2-5-9-25)23-26-10-6-3-7-11-26/h2-17,20-21H,18-19,22-23H2,1H3.
What are the key properties of N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine?
N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine has a molecular weight of 562.66 g/mol, XLogP of 7.45, 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-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine is sourced from PubChem (CID 101493083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).