1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium

C21H32N3O3S+ — CID 9358447

IUPAC1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
SMILESC[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H31N3O3S/c1-14(23-21-11-15-7-16(12-21)9-17(8-15)13-21)20(25)22-18-5-4-6-19(10-18)28(26,27)24(2)3/h4-6,10,14-17,23H,7-9,11-13H2,1-3H3,(H,22,25)/p+1/t14-,15?,16?,17?,21?/m1/s1
InChIKeyCHPHBLSVPOUQFA-LFPRZYRFSA-O
MW406.57 g/mol
LogP1.80
Rot. Bonds6

About 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium

1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium (PubChem CID 9358447) has the molecular formula C21H32N3O3S+ and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
PubChem CID9358447
Molecular FormulaC21H32N3O3S+
Molecular Weight406.57 g/mol
Exact Mass406.22
IUPAC Name1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
SMILESC[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H31N3O3S/c1-14(23-21-11-15-7-16(12-21)9-17(8-15)13-21)20(25)22-18-5-4-6-19(10-18)28(26,27)24(2)3/h4-6,10,14-17,23H,7-9,11-13H2,1-3H3,(H,22,25)/p+1/t14-,15?,16?,17?,21?/m1/s1
InChIKeyCHPHBLSVPOUQFA-LFPRZYRFSA-O
XLogP1.80
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 8513429
1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium
CID 9358471
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553941
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992542
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanamide
CID 129419023
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanamide
CID 52872489
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 18146312
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 8517017

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
The IUPAC name of 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium (CID 9358447) is 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium is C[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
The InChIKey is CHPHBLSVPOUQFA-LFPRZYRFSA-O. The full InChI is InChI=1S/C21H31N3O3S/c1-14(23-21-11-15-7-16(12-21)9-17(8-15)13-21)20(25)22-18-5-4-6-19(10-18)28(26,27)24(2)3/h4-6,10,14-17,23H,7-9,11-13H2,1-3H3,(H,22,25)/p+1/t14-,15?,16?,17?,21?/m1/s1.
What are the key properties of 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium?
1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium has a molecular weight of 406.57 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9358447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).