N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide

C25H43NO2S — CID 165017817

IUPACN-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H43NO2S/c1-5-29(27,28)26(13-11-20(4)9-6-8-19(2)3)12-7-10-25-23-15-21-14-22(17-23)18-24(25)16-21/h8,11,21-25H,5-7,9-10,12-18H2,1-4H3/b20-11+
InChIKeyXWKMWYYWXDFDTD-RGVLZGJSSA-N
MW421.69 g/mol
LogP6.18
Rot. Bonds11

About N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide

N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide (PubChem CID 165017817) has the molecular formula C25H43NO2S and a molecular weight of 421.69 g/mol. Its IUPAC name is N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide
PubChem CID165017817
Molecular FormulaC25H43NO2S
Molecular Weight421.69 g/mol
Exact Mass421.30
IUPAC NameN-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H43NO2S/c1-5-29(27,28)26(13-11-20(4)9-6-8-19(2)3)12-7-10-25-23-15-21-14-22(17-23)18-24(25)16-21/h8,11,21-25H,5-7,9-10,12-18H2,1-4H3/b20-11+
InChIKeyXWKMWYYWXDFDTD-RGVLZGJSSA-N
XLogP6.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.69
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 165017818
(2E)-N-[3-(2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine;bis(N-[3-(1-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide);ethanesulfonyl chloride;methane;dihydrochloride
CID 165033961
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine
CID 154964515
(4E)-N-(2-adamantyl)-5,9-dimethyldeca-4,8-dienamide
CID 102358163
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2,6-dimethyltetradeca-2,6-diene
CID 57189781
N'-(2-adamantyl)-N-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine;dihydrochloride
CID 46866182
N-tert-butyl-N-(3,7-dimethylocta-2,6-dienyl)butanamide
CID 76599958
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
(2E,6E)-N,N,3,7,11-pentamethyldodeca-2,6,10-trien-1-amine
CID 10586730
(2E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,3,7-trimethylocta-2,6-dien-1-amine;ethane
CID 145357021
N-(2-adamantyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetamide
CID 90676160

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide?
The IUPAC name of N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide (CID 165017817) is N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide?
The canonical SMILES for N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide is CCS(=O)(=O)N(C/C=C(\C)CCC=C(C)C)CCCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide?
The InChIKey is XWKMWYYWXDFDTD-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H43NO2S/c1-5-29(27,28)26(13-11-20(4)9-6-8-19(2)3)12-7-10-25-23-15-21-14-22(17-23)18-24(25)16-21/h8,11,21-25H,5-7,9-10,12-18H2,1-4H3/b20-11+.
What are the key properties of N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide?
N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide has a molecular weight of 421.69 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide is sourced from PubChem (CID 165017817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).