3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride

C23H27Cl2FN4O3S — CID 122610576

IUPAC3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride
SMILESCN(C)C(=O)c1cccc(-c2ccc(F)c(S(=O)(=O)Nc3cccc(NCCN)c3)c2)c1.Cl.Cl
InChIInChI=1S/C23H25FN4O3S.2ClH/c1-28(2)23(29)18-6-3-5-16(13-18)17-9-10-21(24)22(14-17)32(30,31)27-20-8-4-7-19(15-20)26-12-11-25;;/h3-10,13-15,26-27H,11-12,25H2,1-2H3;2*1H
InChIKeyMPMRATDYLVHZDT-UHFFFAOYSA-N
MW529.47 g/mol
LogP4.21
Rot. Bonds8

About 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride

3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride (PubChem CID 122610576) has the molecular formula C23H27Cl2FN4O3S and a molecular weight of 529.47 g/mol. Its IUPAC name is 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride.

Molecular Properties

Compound Name3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride
PubChem CID122610576
Molecular FormulaC23H27Cl2FN4O3S
Molecular Weight529.47 g/mol
Exact Mass528.12
IUPAC Name3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride
SMILESCN(C)C(=O)c1cccc(-c2ccc(F)c(S(=O)(=O)Nc3cccc(NCCN)c3)c2)c1.Cl.Cl
InChIInChI=1S/C23H25FN4O3S.2ClH/c1-28(2)23(29)18-6-3-5-16(13-18)17-9-10-21(24)22(14-17)32(30,31)27-20-8-4-7-19(15-20)26-12-11-25;;/h3-10,13-15,26-27H,11-12,25H2,1-2H3;2*1H
InChIKeyMPMRATDYLVHZDT-UHFFFAOYSA-N
XLogP4.21
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride?
The IUPAC name of 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride (CID 122610576) is 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride.
What is the SMILES notation for 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride?
The canonical SMILES for 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride is CN(C)C(=O)c1cccc(-c2ccc(F)c(S(=O)(=O)Nc3cccc(NCCN)c3)c2)c1.Cl.Cl.
What is the InChIKey of 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride?
The InChIKey is MPMRATDYLVHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S.2ClH/c1-28(2)23(29)18-6-3-5-16(13-18)17-9-10-21(24)22(14-17)32(30,31)27-20-8-4-7-19(15-20)26-12-11-25;;/h3-10,13-15,26-27H,11-12,25H2,1-2H3;2*1H.
What are the key properties of 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride?
3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride has a molecular weight of 529.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride is sourced from PubChem (CID 122610576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).