N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline

C29H29NO2S — CID 101431872

IUPACN-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline
SMILESCOc1ccc([C@H](Nc2ccccc2)[C@@H](C)c2ccccc2S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29NO2S/c1-21-13-19-26(20-14-21)33(31)28-12-8-7-11-27(28)22(2)29(30-24-9-5-4-6-10-24)23-15-17-25(32-3)18-16-23/h4-20,22,29-30H,1-3H3/t22-,29+,33?/m0/s1
InChIKeyNWUPELHJZPOBPV-MCXTZKLKSA-N
MW455.62 g/mol
LogP7.13
Rot. Bonds8

About N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline

N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline (PubChem CID 101431872) has the molecular formula C29H29NO2S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline
PubChem CID101431872
Molecular FormulaC29H29NO2S
Molecular Weight455.62 g/mol
Exact Mass455.19
IUPAC NameN-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline
SMILESCOc1ccc([C@H](Nc2ccccc2)[C@@H](C)c2ccccc2S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29NO2S/c1-21-13-19-26(20-14-21)33(31)28-12-8-7-11-27(28)22(2)29(30-24-9-5-4-6-10-24)23-15-17-25(32-3)18-16-23/h4-20,22,29-30H,1-3H3/t22-,29+,33?/m0/s1
InChIKeyNWUPELHJZPOBPV-MCXTZKLKSA-N
XLogP7.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline?
The IUPAC name of N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline (CID 101431872) is N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline.
What is the SMILES notation for N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline?
The canonical SMILES for N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline is COc1ccc([C@H](Nc2ccccc2)[C@@H](C)c2ccccc2S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline?
The InChIKey is NWUPELHJZPOBPV-MCXTZKLKSA-N. The full InChI is InChI=1S/C29H29NO2S/c1-21-13-19-26(20-14-21)33(31)28-12-8-7-11-27(28)22(2)29(30-24-9-5-4-6-10-24)23-15-17-25(32-3)18-16-23/h4-20,22,29-30H,1-3H3/t22-,29+,33?/m0/s1.
What are the key properties of N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline?
N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline has a molecular weight of 455.62 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline is sourced from PubChem (CID 101431872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).