1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine

C24H25F2N3O4S — CID 172799065

IUPAC1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine
SMILESCCS(=O)(=O)c1ccc(CNCc2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1
InChIInChI=1S/C24H25F2N3O4S/c1-2-34(30,31)19-9-6-16(7-10-19)13-28-14-17-8-11-21(20(27)12-17)29-15-18-4-3-5-22-23(18)33-24(25,26)32-22/h3-12,28-29H,2,13-15,27H2,1H3
InChIKeyQPKLNQWFPWHIPB-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.29
Rot. Bonds9

About 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine

1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine (PubChem CID 172799065) has the molecular formula C24H25F2N3O4S and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine
PubChem CID172799065
Molecular FormulaC24H25F2N3O4S
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC Name1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine
SMILESCCS(=O)(=O)c1ccc(CNCc2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1
InChIInChI=1S/C24H25F2N3O4S/c1-2-34(30,31)19-9-6-16(7-10-19)13-28-14-17-8-11-21(20(27)12-17)29-15-18-4-3-5-22-23(18)33-24(25,26)32-22/h3-12,28-29H,2,13-15,27H2,1H3
InChIKeyQPKLNQWFPWHIPB-UHFFFAOYSA-N
XLogP4.29
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 130277864
CID 130277864
CID 146261828
CID 146261828
CID 172734860
CID 172734860
CID 75361436
CID 75361436
CID 131963724
CID 131963724
CID 43583451
CID 43583451

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine?
The IUPAC name of 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine (CID 172799065) is 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine is CCS(=O)(=O)c1ccc(CNCc2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1.
What is the InChIKey of 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine?
The InChIKey is QPKLNQWFPWHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4S/c1-2-34(30,31)19-9-6-16(7-10-19)13-28-14-17-8-11-21(20(27)12-17)29-15-18-4-3-5-22-23(18)33-24(25,26)32-22/h3-12,28-29H,2,13-15,27H2,1H3.
What are the key properties of 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine?
1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine has a molecular weight of 489.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-4-[[(4-ethylsulfonylphenyl)methylamino]methyl]benzene-1,2-diamine is sourced from PubChem (CID 172799065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).