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

C27H32N2O3S — CID 71622672

IUPACN-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H32N2O3S/c1-21(2)18-29(33(31,32)20-25-7-5-4-6-8-25)19-24-11-15-27(16-12-24)26-13-9-23(10-14-26)17-28-22(3)30/h4-16,21H,17-20H2,1-3H3,(H,28,30)
InChIKeyLMZKHECSLMUHNM-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.98
Rot. Bonds10

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

N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide (PubChem CID 71622672) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide
PubChem CID71622672
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC NameN-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H32N2O3S/c1-21(2)18-29(33(31,32)20-25-7-5-4-6-8-25)19-24-11-15-27(16-12-24)26-13-9-23(10-14-26)17-28-22(3)30/h4-16,21H,17-20H2,1-3H3,(H,28,30)
InChIKeyLMZKHECSLMUHNM-UHFFFAOYSA-N
XLogP4.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide (CID 71622672) is N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide?
The InChIKey is LMZKHECSLMUHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-21(2)18-29(33(31,32)20-25-7-5-4-6-8-25)19-24-11-15-27(16-12-24)26-13-9-23(10-14-26)17-28-22(3)30/h4-16,21H,17-20H2,1-3H3,(H,28,30).
What are the key properties of N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide?
N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide has a molecular weight of 464.63 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 71622672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).