4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C30H29ClN2O5S — CID 43877159

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C30H29ClN2O5S/c1-21-9-15-25(31)18-27(21)33(39(35,36)26-7-5-4-6-8-26)20-22-10-13-24(14-11-22)30(34)32-19-23-12-16-28(37-2)29(17-23)38-3/h4-18H,19-20H2,1-3H3,(H,32,34)
InChIKeyMMHLWHMHHDQFTM-UHFFFAOYSA-N
MW565.09 g/mol
LogP5.99
Rot. Bonds10

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 43877159) has the molecular formula C30H29ClN2O5S and a molecular weight of 565.09 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID43877159
Molecular FormulaC30H29ClN2O5S
Molecular Weight565.09 g/mol
Exact Mass564.15
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C30H29ClN2O5S/c1-21-9-15-25(31)18-27(21)33(39(35,36)26-7-5-4-6-8-26)20-22-10-13-24(14-11-22)30(34)32-19-23-12-16-28(37-2)29(17-23)38-3/h4-18H,19-20H2,1-3H3,(H,32,34)
InChIKeyMMHLWHMHHDQFTM-UHFFFAOYSA-N
XLogP5.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46764440
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 30391343
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43907685
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137059961
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 99939658
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090582
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125071730
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
CID 46773015
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 43877159) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1OC.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is MMHLWHMHHDQFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5S/c1-21-9-15-25(31)18-27(21)33(39(35,36)26-7-5-4-6-8-26)20-22-10-13-24(14-11-22)30(34)32-19-23-12-16-28(37-2)29(17-23)38-3/h4-18H,19-20H2,1-3H3,(H,32,34).
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 565.09 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 43877159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).