ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate

C22H27ClN2O5S — CID 92684926

IUPACethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C22H27ClN2O5S/c1-5-30-22(27)19-14-17(9-11-20(19)23)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)
InChIKeyNMYMWMHELATDNY-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.32
Rot. Bonds9

About ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate

ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 92684926) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID92684926
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Nameethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C22H27ClN2O5S/c1-5-30-22(27)19-14-17(9-11-20(19)23)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)
InChIKeyNMYMWMHELATDNY-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

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Related Compounds

ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 43909074
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
CID 53280923
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 100769151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 92684926) is ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is NMYMWMHELATDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-5-30-22(27)19-14-17(9-11-20(19)23)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 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 2-chloro-5-[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 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 92684926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).