4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide

C23H22Cl2N2O4S — CID 100500590

IUPAC4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide
SMILESCOCc1cccc(NC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H22Cl2N2O4S/c1-31-15-17-4-3-5-19(12-17)26-23(28)18-8-6-16(7-9-18)14-27(32(2,29)30)20-10-11-21(24)22(25)13-20/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyNTAUKKVSQYJQBV-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.36
Rot. Bonds8

About 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide

4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide (PubChem CID 100500590) has the molecular formula C23H22Cl2N2O4S and a molecular weight of 493.41 g/mol. Its IUPAC name is 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide
PubChem CID100500590
Molecular FormulaC23H22Cl2N2O4S
Molecular Weight493.41 g/mol
Exact Mass492.07
IUPAC Name4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide
SMILESCOCc1cccc(NC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H22Cl2N2O4S/c1-31-15-17-4-3-5-19(12-17)26-23(28)18-8-6-16(7-9-18)14-27(32(2,29)30)20-10-11-21(24)22(25)13-20/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyNTAUKKVSQYJQBV-UHFFFAOYSA-N
XLogP5.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
CID 99939703
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 100500514
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
CID 92681248
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1319509
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
N-[3-(methoxymethyl)phenyl]-3-methylsulfonylbenzamide
CID 33099883
N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100587658
4-hydrazinyl-N-[3-(methoxymethyl)phenyl]benzamide
CID 62247351
N-[3-(methoxymethyl)phenyl]-4-(phenylsulfamoyl)benzamide
CID 32638750

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide?
The IUPAC name of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide (CID 100500590) is 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide is COCc1cccc(NC(=O)c2ccc(CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide?
The InChIKey is NTAUKKVSQYJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S/c1-31-15-17-4-3-5-19(12-17)26-23(28)18-8-6-16(7-9-18)14-27(32(2,29)30)20-10-11-21(24)22(25)13-20/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide?
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide has a molecular weight of 493.41 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide is sourced from PubChem (CID 100500590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).