[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium

C21H30N3O3S+ — CID 8515783

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H29N3O3S/c1-6-17-10-12-18(13-11-17)15-24(5)16(2)21(25)22-19-8-7-9-20(14-19)28(26,27)23(3)4/h7-14,16H,6,15H2,1-5H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeySRWVSVJGGZBEOY-INIZCTEOSA-O
MW404.56 g/mol
LogP1.54
Rot. Bonds8

About [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium (PubChem CID 8515783) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium
PubChem CID8515783
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H29N3O3S/c1-6-17-10-12-18(13-11-17)15-24(5)16(2)21(25)22-19-8-7-9-20(14-19)28(26,27)23(3)4/h7-14,16H,6,15H2,1-5H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeySRWVSVJGGZBEOY-INIZCTEOSA-O
XLogP1.54
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8515787
1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 8748105
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992542
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 9053661
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517487
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527192
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709554
2-(butan-2-ylamino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 60646929
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium (CID 8515783) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium is CCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium?
The InChIKey is SRWVSVJGGZBEOY-INIZCTEOSA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-6-17-10-12-18(13-11-17)15-24(5)16(2)21(25)22-19-8-7-9-20(14-19)28(26,27)23(3)4/h7-14,16H,6,15H2,1-5H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium has a molecular weight of 404.56 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-[(4-ethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8515783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).