3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine

C25H29NO3S — CID 158082620

IUPAC3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine
SMILESCOc1cc(C)c(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCN)c1
InChIInChI=1S/C25H29NO3S/c1-18-7-4-11-22(13-18)23-16-25(24(29-3)14-19(23)2)30(27,28)17-21-9-5-8-20(15-21)10-6-12-26/h4-5,7-9,11,13-16H,6,10,12,17,26H2,1-3H3
InChIKeyFNDFHSAGUQCADJ-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.84
Rot. Bonds8

About 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine

3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine (PubChem CID 158082620) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine
PubChem CID158082620
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine
SMILESCOc1cc(C)c(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCN)c1
InChIInChI=1S/C25H29NO3S/c1-18-7-4-11-22(13-18)23-16-25(24(29-3)14-19(23)2)30(27,28)17-21-9-5-8-20(15-21)10-6-12-26/h4-5,7-9,11,13-16H,6,10,12,17,26H2,1-3H3
InChIKeyFNDFHSAGUQCADJ-UHFFFAOYSA-N
XLogP4.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine (CID 158082620) is 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine is COc1cc(C)c(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCN)c1.
What is the InChIKey of 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine?
The InChIKey is FNDFHSAGUQCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-18-7-4-11-22(13-18)23-16-25(24(29-3)14-19(23)2)30(27,28)17-21-9-5-8-20(15-21)10-6-12-26/h4-5,7-9,11,13-16H,6,10,12,17,26H2,1-3H3.
What are the key properties of 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine?
3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine has a molecular weight of 423.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-methoxy-4-methyl-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propan-1-amine is sourced from PubChem (CID 158082620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).