[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate

C20H26Cl2N2O6S — CID 42898664

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCC(O)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H26Cl2N2O6S/c1-13(25)19(24-31(28,29)15-7-8-16(21)17(22)11-15)20(27)30-12-18(26)23-10-9-14-5-3-2-4-6-14/h5,7-8,11,13,19,24-25H,2-4,6,9-10,12H2,1H3,(H,23,26)
InChIKeyKISAMXYYNQOBGS-UHFFFAOYSA-N
MW493.41 g/mol
LogP2.57
Rot. Bonds10

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 42898664) has the molecular formula C20H26Cl2N2O6S and a molecular weight of 493.41 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID42898664
Molecular FormulaC20H26Cl2N2O6S
Molecular Weight493.41 g/mol
Exact Mass492.09
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCC(O)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H26Cl2N2O6S/c1-13(25)19(24-31(28,29)15-7-8-16(21)17(22)11-15)20(27)30-12-18(26)23-10-9-14-5-3-2-4-6-14/h5,7-8,11,13,19,24-25H,2-4,6,9-10,12H2,1H3,(H,23,26)
InChIKeyKISAMXYYNQOBGS-UHFFFAOYSA-N
XLogP2.57
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324521
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648906
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 25338442
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4843405
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 43870887
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 29261526
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
N-[2-(cyclohexen-1-yl)ethyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55604780
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 42898664) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate is CC(O)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is KISAMXYYNQOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O6S/c1-13(25)19(24-31(28,29)15-7-8-16(21)17(22)11-15)20(27)30-12-18(26)23-10-9-14-5-3-2-4-6-14/h5,7-8,11,13,19,24-25H,2-4,6,9-10,12H2,1H3,(H,23,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 493.41 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 42898664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).