N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide

C28H34N2O3S — CID 11540228

IUPACN-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)N2CCCc3ccccc32)c1C
InChIInChI=1S/C28H34N2O3S/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/h3-4,6,8,10,16,19-20,22-23,27H,5,7,9,11-15H2,1-2H3,(H,29,31)
InChIKeyHJQADOXMSHZHNS-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.00
Rot. Bonds4

About N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide

N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide (PubChem CID 11540228) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide
PubChem CID11540228
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC NameN-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)N2CCCc3ccccc32)c1C
InChIInChI=1S/C28H34N2O3S/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/h3-4,6,8,10,16,19-20,22-23,27H,5,7,9,11-15H2,1-2H3,(H,29,31)
InChIKeyHJQADOXMSHZHNS-UHFFFAOYSA-N
XLogP5.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-(2-adamantyl)-4,5-dimethylbenzamide
CID 11677458
4-chloro-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8831578
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
CID 9160527
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
N-(2-adamantyl)-3,5-dimethylbenzamide
CID 923702
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2576633
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2916601
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)piperazin-1-yl]ethanone
CID 110865632
N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4287223

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide?
The IUPAC name of N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide (CID 11540228) is N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide.
What is the SMILES notation for N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide?
The canonical SMILES for N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide is Cc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)N2CCCc3ccccc32)c1C.
What is the InChIKey of N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide?
The InChIKey is HJQADOXMSHZHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/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/h3-4,6,8,10,16,19-20,22-23,27H,5,7,9,11-15H2,1-2H3,(H,29,31).
What are the key properties of N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide?
N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide has a molecular weight of 478.66 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 11540228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).