ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate

C21H25ClN2O6S — CID 100769151

IUPACethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H25ClN2O6S/c1-4-30-21(26)16-12-11-15(14-17(16)22)23-20(25)10-7-13-24(31(3,27)28)18-8-5-6-9-19(18)29-2/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,23,25)
InChIKeyGMKLOOXRQYUFRM-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.71
Rot. Bonds10

About ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate

ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 100769151) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID100769151
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Nameethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H25ClN2O6S/c1-4-30-21(26)16-12-11-15(14-17(16)22)23-20(25)10-7-13-24(31(3,27)28)18-8-5-6-9-19(18)29-2/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,23,25)
InChIKeyGMKLOOXRQYUFRM-UHFFFAOYSA-N
XLogP3.71
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288261
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
N-(3-chlorophenyl)-3-(2-methoxy-N-methylsulfonylanilino)propanamide
CID 113144532
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 21368330
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53286830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate (CID 100769151) is ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is GMKLOOXRQYUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-4-30-21(26)16-12-11-15(14-17(16)22)23-20(25)10-7-13-24(31(3,27)28)18-8-5-6-9-19(18)29-2/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 468.96 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 100769151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).