3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide

C28H40N2O3S — CID 11677458

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C
InChIInChI=1S/C28H40N2O3S/c1-17-10-24(28(31)29-27-22-12-19-11-20(14-22)15-23(27)13-19)16-26(18(17)2)34(32,33)30-9-5-7-21-6-3-4-8-25(21)30/h10,16,19-23,25,27H,3-9,11-15H2,1-2H3,(H,29,31)
InChIKeyYWFMFKOUBJDSNK-UHFFFAOYSA-N
MW484.71 g/mol
LogP5.20
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide (PubChem CID 11677458) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide
PubChem CID11677458
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C
InChIInChI=1S/C28H40N2O3S/c1-17-10-24(28(31)29-27-22-12-19-11-20(14-22)15-23(27)13-19)16-26(18(17)2)34(32,33)30-9-5-7-21-6-3-4-8-25(21)30/h10,16,19-23,25,27H,3-9,11-15H2,1-2H3,(H,29,31)
InChIKeyYWFMFKOUBJDSNK-UHFFFAOYSA-N
XLogP5.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide
CID 11720441
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71153954
N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide
CID 11540228
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4,5-dimethylaniline
CID 65319197
N-(2-adamantyl)-3,5-dimethylbenzamide
CID 923702
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
1-(5-bromo-2-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60660873
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
5-(cyclohexylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367157
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428202
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide (CID 11677458) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide is Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide?
The InChIKey is YWFMFKOUBJDSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-17-10-24(28(31)29-27-22-12-19-11-20(14-22)15-23(27)13-19)16-26(18(17)2)34(32,33)30-9-5-7-21-6-3-4-8-25(21)30/h10,16,19-23,25,27H,3-9,11-15H2,1-2H3,(H,29,31).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide has a molecular weight of 484.71 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 11677458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).