[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C22H32N2O6S — CID 55324521

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O6S/c1-16(2)21(24-31(27,28)19-11-9-18(29-3)10-12-19)22(26)30-15-20(25)23-14-13-17-7-5-4-6-8-17/h7,9-12,16,21,24H,4-6,8,13-15H2,1-3H3,(H,23,25)
InChIKeyHKTSICNGPQYHOC-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.55
Rot. Bonds11

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55324521) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55324521
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIInChI=1S/C22H32N2O6S/c1-16(2)21(24-31(27,28)19-11-9-18(29-3)10-12-19)22(26)30-15-20(25)23-14-13-17-7-5-4-6-8-17/h7,9-12,16,21,24H,4-6,8,13-15H2,1-3H3,(H,23,25)
InChIKeyHKTSICNGPQYHOC-UHFFFAOYSA-N
XLogP2.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 42898664
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 25338442
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]propanamide
CID 27376845
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]propanediamide
CID 108942894
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55324521) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NCCC2=CCCCC2)C(C)C)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is HKTSICNGPQYHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-16(2)21(24-31(27,28)19-11-9-18(29-3)10-12-19)22(26)30-15-20(25)23-14-13-17-7-5-4-6-8-17/h7,9-12,16,21,24H,4-6,8,13-15H2,1-3H3,(H,23,25).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 452.57 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 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-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55324521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).