3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

C20H23N3O4S — CID 46591114

IUPAC3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)23-28(25,26)18-11-16(9-10-17(18)27-4)19(24)22-13-15-7-5-14(12-21)6-8-15/h5-11,23H,13H2,1-4H3,(H,22,24)
InChIKeyFZXPYCYYMZOEDE-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.57
Rot. Bonds6

About 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide (PubChem CID 46591114) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
PubChem CID46591114
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)23-28(25,26)18-11-16(9-10-17(18)27-4)19(24)22-13-15-7-5-14(12-21)6-8-15/h5-11,23H,13H2,1-4H3,(H,22,24)
InChIKeyFZXPYCYYMZOEDE-UHFFFAOYSA-N
XLogP2.57
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 46591115
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
N-[(4-cyanophenyl)methyl]-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46673405
3-(tert-butylsulfamoyl)-N-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 31610027
N-[(3-bromophenyl)methyl]-3-(tert-butylsulfamoyl)-4-methoxybenzamide
CID 55577278
3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 61102737
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methoxybenzamide
CID 80973356
3-(tert-butylsulfamoyl)-4-methoxy-N-pentylbenzamide
CID 35812177
3-(tert-butylsulfamoyl)-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 37485901
N-[(3-bromo-4-methoxyphenyl)methyl]-4-(tert-butylsulfamoyl)benzamide
CID 60621590
3-[(4-chlorophenyl)methylsulfamoyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxybenzamide
CID 55677845

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
The IUPAC name of 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide (CID 46591114) is 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
The InChIKey is FZXPYCYYMZOEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-20(2,3)23-28(25,26)18-11-16(9-10-17(18)27-4)19(24)22-13-15-7-5-14(12-21)6-8-15/h5-11,23H,13H2,1-4H3,(H,22,24).
What are the key properties of 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 46591114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).