3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide

C24H26FN3O4S — CID 130277912

IUPAC3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc(OC)c3F)c(N)c2)cc1
InChIInChI=1S/C24H26FN3O4S/c1-3-33(30,31)19-10-7-16(8-11-19)14-28-24(29)17-9-12-21(20(26)13-17)27-15-18-5-4-6-22(32-2)23(18)25/h4-13,27H,3,14-15,26H2,1-2H3,(H,28,29)
InChIKeyFQDRLBLVCIUZQZ-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.75
Rot. Bonds9

About 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide

3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide (PubChem CID 130277912) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide.

Molecular Properties

Compound Name3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide
PubChem CID130277912
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc(OC)c3F)c(N)c2)cc1
InChIInChI=1S/C24H26FN3O4S/c1-3-33(30,31)19-10-7-16(8-11-19)14-28-24(29)17-9-12-21(20(26)13-17)27-15-18-5-4-6-22(32-2)23(18)25/h4-13,27H,3,14-15,26H2,1-2H3,(H,28,29)
InChIKeyFQDRLBLVCIUZQZ-UHFFFAOYSA-N
XLogP3.75
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 57383409
CID 57383409
CID 2198187
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CID 2998546
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CID 44439698
CID 44439698
CID 22554058
CID 22554058
CID 24980318
CID 24980318
CID 2960340
CID 2960340
CID 4855690
CID 4855690
CID 16294219
CID 16294219
CID 24979116
CID 24979116
CID 10622237
CID 10622237
CID 29693180
CID 29693180

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide?
The IUPAC name of 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide (CID 130277912) is 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide.
What is the SMILES notation for 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide?
The canonical SMILES for 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc(OC)c3F)c(N)c2)cc1.
What is the InChIKey of 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide?
The InChIKey is FQDRLBLVCIUZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-3-33(30,31)19-10-7-16(8-11-19)14-28-24(29)17-9-12-21(20(26)13-17)27-15-18-5-4-6-22(32-2)23(18)25/h4-13,27H,3,14-15,26H2,1-2H3,(H,28,29).
What are the key properties of 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide?
3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide has a molecular weight of 471.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide is sourced from PubChem (CID 130277912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).