ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate

C22H27ClN2O5S — CID 43909074

IUPACethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C22H27ClN2O5S/c1-5-30-22(27)17-9-11-20(19(23)14-17)24-21(26)7-6-12-25(31(4,28)29)18-10-8-15(2)16(3)13-18/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,26)
InChIKeyBUMUSJUFTKBHQN-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.32
Rot. Bonds9

About ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate

ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 43909074) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID43909074
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Nameethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C22H27ClN2O5S/c1-5-30-22(27)17-9-11-20(19(23)14-17)24-21(26)7-6-12-25(31(4,28)29)18-10-8-15(2)16(3)13-18/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,26)
InChIKeyBUMUSJUFTKBHQN-UHFFFAOYSA-N
XLogP4.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92681761
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
CID 100749655
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
CID 53280923
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 9180012
N-(4-chloro-2-methylphenyl)-3-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142311
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 21368330
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
ethyl 4-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]amino]-3-chlorobenzoate
CID 99942808

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 43909074) is ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is BUMUSJUFTKBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-5-30-22(27)17-9-11-20(19(23)14-17)24-21(26)7-6-12-25(31(4,28)29)18-10-8-15(2)16(3)13-18/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,26).
What are the key properties of ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 466.99 g/mol, XLogP of 4.32, 9 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-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 43909074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).