ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate

C25H25ClN2O5S — CID 28637033

IUPACethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)20-12-13-23(22(26)15-20)27-24(29)19-10-8-18(9-11-19)16-28(34(3,31)32)21-7-5-6-17(2)14-21/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyKKQCNEZNVCPPOF-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.04
Rot. Bonds8

About ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate

ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate (PubChem CID 28637033) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
PubChem CID28637033
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Nameethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)20-12-13-23(22(26)15-20)27-24(29)19-10-8-18(9-11-19)16-28(34(3,31)32)21-7-5-6-17(2)14-21/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyKKQCNEZNVCPPOF-UHFFFAOYSA-N
XLogP5.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 41493280
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
CID 92681248
N-(3-chloro-2-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23761147
N-[(4-chlorophenyl)methyl]-N-(3-methylphenyl)methanesulfonamide
CID 967645
methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 100731085
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1357728
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1317339
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-[(4-chlorophenyl)methyl]-N-methyl-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 46772102

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate (CID 28637033) is ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
The InChIKey is KKQCNEZNVCPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-4-33-25(30)20-12-13-23(22(26)15-20)27-24(29)19-10-8-18(9-11-19)16-28(34(3,31)32)21-7-5-6-17(2)14-21/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate?
ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate has a molecular weight of 501.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 28637033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).