4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide

C25H28N2O3S — CID 86302482

IUPAC4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
SMILESCC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-19(2)16-27(31(29,30)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)23-12-14-24(15-13-23)25(26)28/h3-15,19H,16-18H2,1-2H3,(H2,26,28)
InChIKeyVQDAIDJRXUVFEV-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.44
Rot. Bonds9

About 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide

4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide (PubChem CID 86302482) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
PubChem CID86302482
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
SMILESCC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H28N2O3S/c1-19(2)16-27(31(29,30)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)23-12-14-24(15-13-23)25(26)28/h3-15,19H,16-18H2,1-2H3,(H2,26,28)
InChIKeyVQDAIDJRXUVFEV-UHFFFAOYSA-N
XLogP4.44
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide (CID 86302482) is 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide is CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide?
The InChIKey is VQDAIDJRXUVFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-19(2)16-27(31(29,30)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)23-12-14-24(15-13-23)25(26)28/h3-15,19H,16-18H2,1-2H3,(H2,26,28).
What are the key properties of 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide?
4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide has a molecular weight of 436.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 86302482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).