methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium

C21H30N3O4S+ — CID 9356832

IUPACmethyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)CCOc2ccccc2)cc1
InChIInChI=1S/C21H29N3O4S/c1-16(2)23-29(26,27)20-12-10-18(11-13-20)22-21(25)17(3)24(4)14-15-28-19-8-6-5-7-9-19/h5-13,16-17,23H,14-15H2,1-4H3,(H,22,25)/p+1/t17-/m0/s1
InChIKeyRQXJCJDTSOGNCW-KRWDZBQOSA-O
MW420.56 g/mol
LogP1.29
Rot. Bonds10

About methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium

methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium (PubChem CID 9356832) has the molecular formula C21H30N3O4S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Namemethyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
PubChem CID9356832
Molecular FormulaC21H30N3O4S+
Molecular Weight420.56 g/mol
Exact Mass420.20
IUPAC Namemethyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)CCOc2ccccc2)cc1
InChIInChI=1S/C21H29N3O4S/c1-16(2)23-29(26,27)20-12-10-18(11-13-20)22-21(25)17(3)24(4)14-15-28-19-8-6-5-7-9-19/h5-13,16-17,23H,14-15H2,1-4H3,(H,22,25)/p+1/t17-/m0/s1
InChIKeyRQXJCJDTSOGNCW-KRWDZBQOSA-O
XLogP1.29
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium with MolForge

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514524
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9356868
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
4-(2-methoxyethoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17353518
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514643
2,2-diphenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 1263402
methyl-[(5-methylfuran-2-yl)methyl]-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 8558484
(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9045884
N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-4-phenoxybutanamide
CID 43007962
2-phenoxy-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 4939919
2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 17147291
2-phenoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 8752850

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium?
The IUPAC name of methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium (CID 9356832) is methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium.
What is the SMILES notation for methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium?
The canonical SMILES for methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)CCOc2ccccc2)cc1.
What is the InChIKey of methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium?
The InChIKey is RQXJCJDTSOGNCW-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H29N3O4S/c1-16(2)23-29(26,27)20-12-10-18(11-13-20)22-21(25)17(3)24(4)14-15-28-19-8-6-5-7-9-19/h5-13,16-17,23H,14-15H2,1-4H3,(H,22,25)/p+1/t17-/m0/s1.
What are the key properties of methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium?
methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium has a molecular weight of 420.56 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium is sourced from PubChem (CID 9356832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).