3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide

C23H23BrN2O3S — CID 44765435

IUPAC3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide
SMILESCN(C)c1cccc(C(NC(=O)c2cccc(Br)c2)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H23BrN2O3S/c1-26(2)20-9-5-6-17(15-20)22(16-10-12-21(13-11-16)30(3,28)29)25-23(27)18-7-4-8-19(24)14-18/h4-15,22H,1-3H3,(H,25,27)
InChIKeyVCPPSPNPZPMKAW-UHFFFAOYSA-N
MW487.42 g/mol
LogP4.44
Rot. Bonds6

About 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide

3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide (PubChem CID 44765435) has the molecular formula C23H23BrN2O3S and a molecular weight of 487.42 g/mol. Its IUPAC name is 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide
PubChem CID44765435
Molecular FormulaC23H23BrN2O3S
Molecular Weight487.42 g/mol
Exact Mass486.06
IUPAC Name3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide
SMILESCN(C)c1cccc(C(NC(=O)c2cccc(Br)c2)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H23BrN2O3S/c1-26(2)20-9-5-6-17(15-20)22(16-10-12-21(13-11-16)30(3,28)29)25-23(27)18-7-4-8-19(24)14-18/h4-15,22H,1-3H3,(H,25,27)
InChIKeyVCPPSPNPZPMKAW-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 44764660
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
CID 44764993
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 26177688
N-benzhydryl-3-[ethylsulfonyl(methyl)amino]benzamide
CID 100786033
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 28576591
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776
3-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328579
N-butan-2-yl-3-(dimethylamino)benzamide
CID 17310829
3-bromo-N-methylsulfonylbenzamide
CID 47269279
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(diethylsulfamoyl)benzamide
CID 17459495
N-[(S)-(4-bromophenyl)-phenylmethyl]-3-fluorobenzamide
CID 1315645
3-(dimethylsulfamoyl)-N-[(4-ethoxyphenyl)-phenylmethyl]benzamide
CID 46433526

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide (CID 44765435) is 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide is CN(C)c1cccc(C(NC(=O)c2cccc(Br)c2)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is VCPPSPNPZPMKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3S/c1-26(2)20-9-5-6-17(15-20)22(16-10-12-21(13-11-16)30(3,28)29)25-23(27)18-7-4-8-19(24)14-18/h4-15,22H,1-3H3,(H,25,27).
What are the key properties of 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide?
3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 487.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 44765435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).