1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium

C20H26N3O5S+ — CID 8748105

IUPAC1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O5S/c1-14(23(4)12-15-8-9-18-19(10-15)28-13-27-18)20(24)21-16-6-5-7-17(11-16)29(25,26)22(2)3/h5-11,14H,12-13H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyJHCCCUVYPIHYOQ-AWEZNQCLSA-O
MW420.51 g/mol
LogP0.71
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 8748105) has the molecular formula C20H26N3O5S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
PubChem CID8748105
Molecular FormulaC20H26N3O5S+
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O5S/c1-14(23(4)12-15-8-9-18-19(10-15)28-13-27-18)20(24)21-16-6-5-7-17(11-16)29(25,26)22(2)3/h5-11,14H,12-13H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyJHCCCUVYPIHYOQ-AWEZNQCLSA-O
XLogP0.71
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8515783
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 9053661
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
N-(1,3-benzodioxol-5-yl)-2-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 110674563
3-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 34549500
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123476
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527192
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517487

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium (CID 8748105) is 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium is C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)[NH+](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is JHCCCUVYPIHYOQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H25N3O5S/c1-14(23(4)12-15-8-9-18-19(10-15)28-13-27-18)20(24)21-16-6-5-7-17(11-16)29(25,26)22(2)3/h5-11,14H,12-13H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 420.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8748105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).