3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide

C25H27ClN2O4S — CID 66715152

IUPAC3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide
SMILESCCS(=O)(=O)N(Cc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C25H27ClN2O4S/c1-5-33(30,31)28(22-12-6-17(2)18(3)14-22)16-19-7-10-21(11-8-19)27-25(29)20-9-13-24(32-4)23(26)15-20/h6-15H,5,16H2,1-4H3,(H,27,29)
InChIKeyWQMKUPKXDYNPMF-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.57
Rot. Bonds8

About 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide

3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide (PubChem CID 66715152) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide
PubChem CID66715152
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide
SMILESCCS(=O)(=O)N(Cc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C25H27ClN2O4S/c1-5-33(30,31)28(22-12-6-17(2)18(3)14-22)16-19-7-10-21(11-8-19)27-25(29)20-9-13-24(32-4)23(26)15-20/h6-15H,5,16H2,1-4H3,(H,27,29)
InChIKeyWQMKUPKXDYNPMF-UHFFFAOYSA-N
XLogP5.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
CID 66715266
N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-2-methoxybenzamide
CID 66715123
4-[(3,4-dimethyl-N-propylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 56832585
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
2-chloro-N-[4-[(3,4-dimethyl-N-propan-2-ylsulfonylanilino)methyl]phenyl]benzamide
CID 66714833
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
N-(3-chloro-4-methoxyphenyl)-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92664148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide (CID 66715152) is 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide is CCS(=O)(=O)N(Cc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide?
The InChIKey is WQMKUPKXDYNPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-5-33(30,31)28(22-12-6-17(2)18(3)14-22)16-19-7-10-21(11-8-19)27-25(29)20-9-13-24(32-4)23(26)15-20/h6-15H,5,16H2,1-4H3,(H,27,29).
What are the key properties of 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide?
3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide has a molecular weight of 487.02 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 66715152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).