[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate

C21H23NO5S — CID 8574767

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23NO5S/c23-20(18-11-10-16-6-4-5-7-17(16)14-18)15-27-21(24)12-13-22-28(25,26)19-8-2-1-3-9-19/h1-3,8-11,14,22H,4-7,12-13,15H2
InChIKeyYFAJWPPFZMBWDC-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.66
Rot. Bonds8

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 8574767) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
PubChem CID8574767
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23NO5S/c23-20(18-11-10-16-6-4-5-7-17(16)14-18)15-27-21(24)12-13-22-28(25,26)19-8-2-1-3-9-19/h1-3,8-11,14,22H,4-7,12-13,15H2
InChIKeyYFAJWPPFZMBWDC-UHFFFAOYSA-N
XLogP2.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961571
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829786
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55702110
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7913053
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 34780491
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829779
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
2,3-dihydro-1H-inden-5-yl 3-[(4-ethylphenyl)sulfonylamino]propanoate
CID 67677254
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639050

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate (CID 8574767) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate is O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is YFAJWPPFZMBWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c23-20(18-11-10-16-6-4-5-7-17(16)14-18)15-27-21(24)12-13-22-28(25,26)19-8-2-1-3-9-19/h1-3,8-11,14,22H,4-7,12-13,15H2.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 401.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 8574767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).