(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide

C21H30N2O3S2 — CID 8513429

IUPAC(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
SMILESC[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H30N2O3S2/c1-14(27-21-11-15-7-16(12-21)9-17(8-15)13-21)20(24)22-18-5-4-6-19(10-18)28(25,26)23(2)3/h4-6,10,14-17H,7-9,11-13H2,1-3H3,(H,22,24)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyMEGAGRNHOAVCQA-HILYYZTDSA-N
MW422.62 g/mol
LogP3.97
Rot. Bonds6

About (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide

(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide (PubChem CID 8513429) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
PubChem CID8513429
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC Name(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
SMILESC[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H30N2O3S2/c1-14(27-21-11-15-7-16(12-21)9-17(8-15)13-21)20(24)22-18-5-4-6-19(10-18)28(25,26)23(2)3/h4-6,10,14-17H,7-9,11-13H2,1-3H3,(H,22,24)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyMEGAGRNHOAVCQA-HILYYZTDSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
CID 9358447
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553941
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(2-fluorophenyl)sulfanylpropanamide
CID 7964995
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 9046565
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-pyridin-2-ylsulfanylpropanamide
CID 40792740
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 8517017
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
2-(2-bromophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 84603772
(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
CID 8513385
N-[3-(dimethylsulfamoyl)phenyl]-2-methylsulfanylbenzamide
CID 17457217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide (CID 8513429) is (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide is C[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
The InChIKey is MEGAGRNHOAVCQA-HILYYZTDSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-14(27-21-11-15-7-16(12-21)9-17(8-15)13-21)20(24)22-18-5-4-6-19(10-18)28(25,26)23(2)3/h4-6,10,14-17H,7-9,11-13H2,1-3H3,(H,22,24)/t14-,15?,16?,17?,21?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide?
(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide has a molecular weight of 422.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 8513429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).