(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide

C26H31NO2S — CID 92677788

IUPAC(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C26H31NO2S/c1-17(30-24-9-7-23(29-2)8-10-24)25(28)27-22-5-3-21(4-6-22)26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,17-20H,11-16H2,1-2H3,(H,27,28)/t17-,18?,19?,20?,26?/m1/s1
InChIKeyDLMNZMSXHNPWIA-ZFGQVMFLSA-N
MW421.61 g/mol
LogP6.28
Rot. Bonds6

About (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide

(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 92677788) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID92677788
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C26H31NO2S/c1-17(30-24-9-7-23(29-2)8-10-24)25(28)27-22-5-3-21(4-6-22)26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,17-20H,11-16H2,1-2H3,(H,27,28)/t17-,18?,19?,20?,26?/m1/s1
InChIKeyDLMNZMSXHNPWIA-ZFGQVMFLSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 92676279
N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19631000
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
2-(4-methoxyphenyl)sulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56555956
N-[4-(1-adamantyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133201667
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
N-(4-bromo-3-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43909486

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide (CID 92677788) is (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@H](C)C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is DLMNZMSXHNPWIA-ZFGQVMFLSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-17(30-24-9-7-23(29-2)8-10-24)25(28)27-22-5-3-21(4-6-22)26-14-18-11-19(15-26)13-20(12-18)16-26/h3-10,17-20H,11-16H2,1-2H3,(H,27,28)/t17-,18?,19?,20?,26?/m1/s1.
What are the key properties of (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 421.61 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 92677788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).