[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium

C20H28N3O4S+ — CID 8768901

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
SMILESCOc1ccc(C)cc1[C@@H](C)[NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H27N3O4S/c1-14-9-10-19(27-5)18(11-14)15(2)21-13-20(24)22-16-7-6-8-17(12-16)28(25,26)23(3)4/h6-12,15,21H,13H2,1-5H3,(H,22,24)/p+1/t15-/m1/s1
InChIKeyNQVRADJKVNHYSO-OAHLLOKOSA-O
MW406.53 g/mol
LogP1.52
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium (PubChem CID 8768901) has the molecular formula C20H28N3O4S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
PubChem CID8768901
Molecular FormulaC20H28N3O4S+
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
SMILESCOc1ccc(C)cc1[C@@H](C)[NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H27N3O4S/c1-14-9-10-19(27-5)18(11-14)15(2)21-13-20(24)22-16-7-6-8-17(12-16)28(25,26)23(3)4/h6-12,15,21H,13H2,1-5H3,(H,22,24)/p+1/t15-/m1/s1
InChIKeyNQVRADJKVNHYSO-OAHLLOKOSA-O
XLogP1.52
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]acetamide
CID 55628506
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 9306989
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-methoxyphenoxy)acetamide
CID 4797644
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-methylanilino)acetamide
CID 51178270
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397393
2-(butan-2-ylamino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 60646929
N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049077
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729171
2-[1-(2-chlorophenyl)ethylamino]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 51171745
2-(4-chloro-2-methoxy-5-methylanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 55345496
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431466
4-amino-N-[3-(dimethylsulfamoyl)phenyl]-3-methoxybutanamide
CID 103154687

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium (CID 8768901) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium is COc1ccc(C)cc1[C@@H](C)[NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium?
The InChIKey is NQVRADJKVNHYSO-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H27N3O4S/c1-14-9-10-19(27-5)18(11-14)15(2)21-13-20(24)22-16-7-6-8-17(12-16)28(25,26)23(3)4/h6-12,15,21H,13H2,1-5H3,(H,22,24)/p+1/t15-/m1/s1.
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium has a molecular weight of 406.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]azanium is sourced from PubChem (CID 8768901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).