ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate

C21H24ClNO4S — CID 18921500

IUPACethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H24ClNO4S/c1-2-27-21(24)10-4-15-3-5-17-12-16(13-18(17)11-15)14-23-28(25,26)20-8-6-19(22)7-9-20/h3,5-9,11,16,23H,2,4,10,12-14H2,1H3
InChIKeyKFEKUFUKNXVHQF-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.53
Rot. Bonds8

About ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate

ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate (PubChem CID 18921500) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate
PubChem CID18921500
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Nameethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H24ClNO4S/c1-2-27-21(24)10-4-15-3-5-17-12-16(13-18(17)11-15)14-23-28(25,26)20-8-6-19(22)7-9-20/h3,5-9,11,16,23H,2,4,10,12-14H2,1H3
InChIKeyKFEKUFUKNXVHQF-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14476317
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CID 19386066
ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
CID 19386065
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate (CID 18921500) is ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate?
The InChIKey is KFEKUFUKNXVHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-2-27-21(24)10-4-15-3-5-17-12-16(13-18(17)11-15)14-23-28(25,26)20-8-6-19(22)7-9-20/h3,5-9,11,16,23H,2,4,10,12-14H2,1H3.
What are the key properties of ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate?
ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate has a molecular weight of 421.95 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate is sourced from PubChem (CID 18921500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).