[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C21H32N2O6S — CID 3639542

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C21H32N2O6S/c1-2-28-18-10-12-19(13-11-18)30(26,27)22-15-14-21(25)29-16-20(24)23-17-8-6-4-3-5-7-9-17/h10-13,17,22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyFNPWBBWCZUSJFQ-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.53
Rot. Bonds10

About [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 3639542) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID3639542
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C21H32N2O6S/c1-2-28-18-10-12-19(13-11-18)30(26,27)22-15-14-21(25)29-16-20(24)23-17-8-6-4-3-5-7-9-17/h10-13,17,22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyFNPWBBWCZUSJFQ-UHFFFAOYSA-N
XLogP2.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3948557
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18283671
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-(cyclopentylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414480
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634039
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 18159331
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
N-cyclohexyl-3-[(3,4-diethoxyphenyl)sulfonylamino]propanamide
CID 55913304
N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride
CID 119611787
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602500
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 5199971

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 3639542) is [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is FNPWBBWCZUSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-2-28-18-10-12-19(13-11-18)30(26,27)22-15-14-21(25)29-16-20(24)23-17-8-6-4-3-5-7-9-17/h10-13,17,22H,2-9,14-16H2,1H3,(H,23,24).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 440.56 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3639542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).