4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine

C24H28FN3O3S — CID 172734860

IUPAC4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCCS(=O)(=O)c1ccc(CNCc2ccc(NCc3cccc(OC)c3F)c(N)c2)cc1
InChIInChI=1S/C24H28FN3O3S/c1-3-32(29,30)20-10-7-17(8-11-20)14-27-15-18-9-12-22(21(26)13-18)28-16-19-5-4-6-23(31-2)24(19)25/h4-13,27-28H,3,14-16,26H2,1-2H3
InChIKeyIHHLIICIGJMCKU-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.11
Rot. Bonds10

About 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine

4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine (PubChem CID 172734860) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine
PubChem CID172734860
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCCS(=O)(=O)c1ccc(CNCc2ccc(NCc3cccc(OC)c3F)c(N)c2)cc1
InChIInChI=1S/C24H28FN3O3S/c1-3-32(29,30)20-10-7-17(8-11-20)14-27-15-18-9-12-22(21(26)13-18)28-16-19-5-4-6-23(31-2)24(19)25/h4-13,27-28H,3,14-16,26H2,1-2H3
InChIKeyIHHLIICIGJMCKU-UHFFFAOYSA-N
XLogP4.11
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine (CID 172734860) is 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine is CCS(=O)(=O)c1ccc(CNCc2ccc(NCc3cccc(OC)c3F)c(N)c2)cc1.
What is the InChIKey of 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine?
The InChIKey is IHHLIICIGJMCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-3-32(29,30)20-10-7-17(8-11-20)14-27-15-18-9-12-22(21(26)13-18)28-16-19-5-4-6-23(31-2)24(19)25/h4-13,27-28H,3,14-16,26H2,1-2H3.
What are the key properties of 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine?
4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine has a molecular weight of 457.57 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylsulfonylphenyl)methylamino]methyl]-1-N-[(2-fluoro-3-methoxyphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 172734860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).