N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide

C18H22N2O3S — CID 26454671

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
SMILESCN(C)Cc1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H22N2O3S/c1-20(2)13-15-9-7-14(8-10-15)12-19-18(21)16-5-4-6-17(11-16)24(3,22)23/h4-11H,12-13H2,1-3H3,(H,19,21)
InChIKeyNZFJNKHHOFCIIH-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.08
Rot. Bonds6

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide (PubChem CID 26454671) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
PubChem CID26454671
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
SMILESCN(C)Cc1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H22N2O3S/c1-20(2)13-15-9-7-14(8-10-15)12-19-18(21)16-5-4-6-17(11-16)24(3,22)23/h4-11H,12-13H2,1-3H3,(H,19,21)
InChIKeyNZFJNKHHOFCIIH-UHFFFAOYSA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17486112
3-[(dimethylamino)methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 119041971
N-[(6-methoxynaphthalen-2-yl)methyl]-3-methylsulfonylbenzamide
CID 51317141
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(methylsulfonylmethyl)benzamide
CID 17478307
3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60511881
[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 8947695
3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
CID 110823511
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 39586980
N-benzyl-3-[3-(dimethylamino)propylsulfamoyl]benzamide
CID 109064162
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[(4-methoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 39972148

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide (CID 26454671) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide is CN(C)Cc1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is NZFJNKHHOFCIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-20(2)13-15-9-7-14(8-10-15)12-19-18(21)16-5-4-6-17(11-16)24(3,22)23/h4-11H,12-13H2,1-3H3,(H,19,21).
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 346.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 26454671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).