ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate

C22H25ClN2O7S — CID 100665397

IUPACethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H25ClN2O7S/c1-3-30-22(27)17-8-6-15(13-18(17)23)24-21(26)5-4-10-25(33(2,28)29)16-7-9-19-20(14-16)32-12-11-31-19/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,24,26)
InChIKeySIMVOGXPAZNYIP-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.47
Rot. Bonds9

About ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate

ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate (PubChem CID 100665397) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
PubChem CID100665397
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Nameethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H25ClN2O7S/c1-3-30-22(27)17-8-6-15(13-18(17)23)24-21(26)5-4-10-25(33(2,28)29)16-7-9-19-20(14-16)32-12-11-31-19/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,24,26)
InChIKeySIMVOGXPAZNYIP-UHFFFAOYSA-N
XLogP3.47
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 100769151
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
CID 53282333
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
CID 100551498
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate (CID 100665397) is ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate?
The InChIKey is SIMVOGXPAZNYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-3-30-22(27)17-8-6-15(13-18(17)23)24-21(26)5-4-10-25(33(2,28)29)16-7-9-19-20(14-16)32-12-11-31-19/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate?
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate has a molecular weight of 496.97 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate is sourced from PubChem (CID 100665397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).