N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide

C23H34N2O3S2 — CID 112789579

IUPACN-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2O3S2/c1-16(23-13-17-10-18(14-23)12-19(11-17)15-23)24-22(26)21(8-9-29-2)25-30(27,28)20-6-4-3-5-7-20/h3-7,16-19,21,25H,8-15H2,1-2H3,(H,24,26)
InChIKeyCUZSRINGDQNBNY-UHFFFAOYSA-N
MW450.67 g/mol
LogP3.81
Rot. Bonds9

About N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide

N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide (PubChem CID 112789579) has the molecular formula C23H34N2O3S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide
PubChem CID112789579
Molecular FormulaC23H34N2O3S2
Molecular Weight450.67 g/mol
Exact Mass450.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2O3S2/c1-16(23-13-17-10-18(14-23)12-19(11-17)15-23)24-22(26)21(8-9-29-2)25-30(27,28)20-6-4-3-5-7-20/h3-7,16-19,21,25H,8-15H2,1-2H3,(H,24,26)
InChIKeyCUZSRINGDQNBNY-UHFFFAOYSA-N
XLogP3.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
2-(benzenesulfonamido)-N-[1-(2-chlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55334688
2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 112762191
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 55982781
N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide
CID 45353404
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982765
N-[(1R)-1-[(1R,3R,6R,9S)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
CID 124767455
N-[(1R)-1-[(1R,3S,6S,9R)-3-tricyclo[4.4.1.13,9]dodecanyl]ethyl]benzenesulfonamide
CID 98188856
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide (CID 112789579) is N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide?
The InChIKey is CUZSRINGDQNBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S2/c1-16(23-13-17-10-18(14-23)12-19(11-17)15-23)24-22(26)21(8-9-29-2)25-30(27,28)20-6-4-3-5-7-20/h3-7,16-19,21,25H,8-15H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide?
N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide has a molecular weight of 450.67 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide is sourced from PubChem (CID 112789579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).