1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene

C32H33N3O8S3 — CID 86670052

IUPAC1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene
SMILESCc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3cccc(COS(C)(=O)=O)c3)cc2)cccc1N(CS(C)(=O)=O)S(=O)O
InChIInChI=1S/C32H33N3O8S3/c1-24-31(8-5-9-32(24)35(44(36)37)23-45(2,38)39)34(20-26-12-10-25(19-33)11-13-26)21-27-14-16-29(17-15-27)43-30-7-4-6-28(18-30)22-42-46(3,40)41/h4-18H,20-23H2,1-3H3,(H,36,37)
InChIKeyCSEPFOOWCZRNIC-UHFFFAOYSA-N
MW683.83 g/mol
LogP5.29
Rot. Bonds14

About 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene

1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene (PubChem CID 86670052) has the molecular formula C32H33N3O8S3 and a molecular weight of 683.83 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene
PubChem CID86670052
Molecular FormulaC32H33N3O8S3
Molecular Weight683.83 g/mol
Exact Mass683.14
IUPAC Name1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene
SMILESCc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3cccc(COS(C)(=O)=O)c3)cc2)cccc1N(CS(C)(=O)=O)S(=O)O
InChIInChI=1S/C32H33N3O8S3/c1-24-31(8-5-9-32(24)35(44(36)37)23-45(2,38)39)34(20-26-12-10-25(19-33)11-13-26)21-27-14-16-29(17-15-27)43-30-7-4-6-28(18-30)22-42-46(3,40)41/h4-18H,20-23H2,1-3H3,(H,36,37)
InChIKeyCSEPFOOWCZRNIC-UHFFFAOYSA-N
XLogP5.29
TPSA154.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene 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 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene?
The IUPAC name of 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene (CID 86670052) is 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene?
The canonical SMILES for 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene is Cc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3cccc(COS(C)(=O)=O)c3)cc2)cccc1N(CS(C)(=O)=O)S(=O)O.
What is the InChIKey of 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene?
The InChIKey is CSEPFOOWCZRNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O8S3/c1-24-31(8-5-9-32(24)35(44(36)37)23-45(2,38)39)34(20-26-12-10-25(19-33)11-13-26)21-27-14-16-29(17-15-27)43-30-7-4-6-28(18-30)22-42-46(3,40)41/h4-18H,20-23H2,1-3H3,(H,36,37).
What are the key properties of 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene?
1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene has a molecular weight of 683.83 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene is sourced from PubChem (CID 86670052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).