N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide

C20H26N2O3S — CID 31311597

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S/c1-4-22(5-2)15-17-12-10-16(11-13-17)14-21-20(23)18-8-6-7-9-19(18)26(3,24)25/h6-13H,4-5,14-15H2,1-3H3,(H,21,23)
InChIKeyCRPDYCSTSHIVNP-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.86
Rot. Bonds8

About N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide

N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide (PubChem CID 31311597) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide
PubChem CID31311597
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S/c1-4-22(5-2)15-17-12-10-16(11-13-17)14-21-20(23)18-8-6-7-9-19(18)26(3,24)25/h6-13H,4-5,14-15H2,1-3H3,(H,21,23)
InChIKeyCRPDYCSTSHIVNP-UHFFFAOYSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide (CID 31311597) is N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide is CCN(CC)Cc1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide?
The InChIKey is CRPDYCSTSHIVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-22(5-2)15-17-12-10-16(11-13-17)14-21-20(23)18-8-6-7-9-19(18)26(3,24)25/h6-13H,4-5,14-15H2,1-3H3,(H,21,23).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide has a molecular weight of 374.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 31311597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).