3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride

C23H23ClN4O3S — CID 90342403

IUPAC3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride
SMILESC[C@H](N)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1.Cl
InChIInChI=1S/C23H22N4O3S.ClH/c1-16(25)18-8-12-21(13-9-18)27(2)31(29,30)22-5-3-4-19(14-22)23(28)26-20-10-6-17(15-24)7-11-20;/h3-14,16H,25H2,1-2H3,(H,26,28);1H/t16-;/m0./s1
InChIKeyVKLGQVFWPDWMNA-NTISSMGPSA-N
MW470.98 g/mol
LogP4.08
Rot. Bonds6

About 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride

3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride (PubChem CID 90342403) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride
PubChem CID90342403
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride
SMILESC[C@H](N)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1.Cl
InChIInChI=1S/C23H22N4O3S.ClH/c1-16(25)18-8-12-21(13-9-18)27(2)31(29,30)22-5-3-4-19(14-22)23(28)26-20-10-6-17(15-24)7-11-20;/h3-14,16H,25H2,1-2H3,(H,26,28);1H/t16-;/m0./s1
InChIKeyVKLGQVFWPDWMNA-NTISSMGPSA-N
XLogP4.08
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-3-[methyl-(4-methylsulfonylphenyl)sulfamoyl]benzamide
CID 90342533
N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide
CID 90342490
N-(4-cyanophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 71904017
N-[4-(dimethylamino)phenyl]-3-(dimethylsulfamoyl)benzamide
CID 110356126
3-[methyl(phenyl)sulfamoyl]-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
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N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
3-[methyl-(4-methylphenyl)sulfamoyl]-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 39130989
N-[4-(ethylcarbamoyl)phenyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 55802210
N-(3-hydroxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 78783087
N-(3-fluoro-4-methylphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 7962924
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55609521

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
The IUPAC name of 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride (CID 90342403) is 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride is C[C@H](N)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1.Cl.
What is the InChIKey of 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
The InChIKey is VKLGQVFWPDWMNA-NTISSMGPSA-N. The full InChI is InChI=1S/C23H22N4O3S.ClH/c1-16(25)18-8-12-21(13-9-18)27(2)31(29,30)22-5-3-4-19(14-22)23(28)26-20-10-6-17(15-24)7-11-20;/h3-14,16H,25H2,1-2H3,(H,26,28);1H/t16-;/m0./s1.
What are the key properties of 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride has a molecular weight of 470.98 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-aminoethyl]phenyl]-methylsulfamoyl]-N-(4-cyanophenyl)benzamide;hydrochloride is sourced from PubChem (CID 90342403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).