methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate

C25H25ClN2O5S — CID 100731085

IUPACmethyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H25ClN2O5S/c1-16-6-5-7-17(2)23(16)28(34(4,31)32)15-18-8-10-19(11-9-18)24(29)27-22-14-20(25(30)33-3)12-13-21(22)26/h5-14H,15H2,1-4H3,(H,27,29)
InChIKeyXRYYFAHHIWUWOC-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.96
Rot. Bonds7

About methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate

methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate (PubChem CID 100731085) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
PubChem CID100731085
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Namemethyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H25ClN2O5S/c1-16-6-5-7-17(2)23(16)28(34(4,31)32)15-18-8-10-19(11-9-18)24(29)27-22-14-20(25(30)33-3)12-13-21(22)26/h5-14H,15H2,1-4H3,(H,27,29)
InChIKeyXRYYFAHHIWUWOC-UHFFFAOYSA-N
XLogP4.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100587658
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-fluorophenyl)benzamide
CID 53288058
N-(4-carbamoylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100600620
N-[4-(dimethylcarbamoyl)phenyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100524131
ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 28637033
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287240
methyl 4-methyl-3-[[4-(methylsulfonylmethyl)benzoyl]amino]benzoate
CID 4822407
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1317339
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-prop-2-enylbenzamide
CID 53287988
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate
CID 43925127
N-(3-chloro-2-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23761147

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate (CID 100731085) is methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
The InChIKey is XRYYFAHHIWUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-16-6-5-7-17(2)23(16)28(34(4,31)32)15-18-8-10-19(11-9-18)24(29)27-22-14-20(25(30)33-3)12-13-21(22)26/h5-14H,15H2,1-4H3,(H,27,29).
What are the key properties of methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate has a molecular weight of 501.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 100731085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).