(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate

C20H27N3O5S — CID 25067152

IUPAC(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C20H27N3O5S/c1-22(29(26,27)21-16(14-20(24)25)15-23(2,3)4)17-10-12-19(13-11-17)28-18-8-6-5-7-9-18/h5-13,16,21H,14-15H2,1-4H3/t16-/m1/s1
InChIKeyMAFSIZBREBKPHB-MRXNPFEDSA-N
MW421.52 g/mol
LogP0.96
Rot. Bonds10

About (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate

(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 25067152) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID25067152
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C20H27N3O5S/c1-22(29(26,27)21-16(14-20(24)25)15-23(2,3)4)17-10-12-19(13-11-17)28-18-8-6-5-7-9-18/h5-13,16,21H,14-15H2,1-4H3/t16-/m1/s1
InChIKeyMAFSIZBREBKPHB-MRXNPFEDSA-N
XLogP0.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]pentanoic acid
CID 89472566
N-methyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 802691
[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68744020
[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium
CID 145473524
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 17247227
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
(2R)-N,N-dimethyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 124577930
[(2R)-1-amino-3-carboxypropan-2-yl]-dimethyl-[methyl-(3-phenoxyphenyl)sulfamoyl]azanium;2,2,2-trifluoroacetate
CID 173145108
(2R)-2-[acetyl(methyl)amino]-N-hydroxy-3-(4-phenoxyphenyl)sulfonylpropanamide
CID 11741226
(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 25064258
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate (CID 25067152) is (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate is CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is MAFSIZBREBKPHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-22(29(26,27)21-16(14-20(24)25)15-23(2,3)4)17-10-12-19(13-11-17)28-18-8-6-5-7-9-18/h5-13,16,21H,14-15H2,1-4H3/t16-/m1/s1.
What are the key properties of (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 421.52 g/mol, XLogP of 0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 25067152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).