(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium

C22H32N3O3S+ — CID 9045884

IUPAC(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
SMILESCc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C)c1
InChIInChI=1S/C22H31N3O3S/c1-15(2)24-29(27,28)21-11-9-20(10-12-21)23-22(26)18(5)25(6)14-19-8-7-16(3)13-17(19)4/h7-13,15,18,24H,14H2,1-6H3,(H,23,26)/p+1/t18-/m1/s1
InChIKeyUXZMYLVRRAYYNJ-GOSISDBHSA-O
MW418.58 g/mol
LogP2.03
Rot. Bonds8

About (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium

(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium (PubChem CID 9045884) has the molecular formula C22H32N3O3S+ and a molecular weight of 418.58 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
PubChem CID9045884
Molecular FormulaC22H32N3O3S+
Molecular Weight418.58 g/mol
Exact Mass418.22
IUPAC Name(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
SMILESCc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C)c1
InChIInChI=1S/C22H31N3O3S/c1-15(2)24-29(27,28)21-11-9-20(10-12-21)23-22(26)18(5)25(6)14-19-8-7-16(3)13-17(19)4/h7-13,15,18,24H,14H2,1-6H3,(H,23,26)/p+1/t18-/m1/s1
InChIKeyUXZMYLVRRAYYNJ-GOSISDBHSA-O
XLogP2.03
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9356868
(2,4-dimethylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9045864
methyl-[(5-methylfuran-2-yl)methyl]-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 8558484
methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
CID 9356832
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119269225
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 61259711
1-methyl-1-[(2-methylphenyl)methyl]-3-[4-(propan-2-ylsulfamoyl)phenyl]urea
CID 86987903
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9460714
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 4780829
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 2569295

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
The IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium (CID 9045884) is (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium.
What is the SMILES notation for (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
The canonical SMILES for (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium is Cc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
The InChIKey is UXZMYLVRRAYYNJ-GOSISDBHSA-O. The full InChI is InChI=1S/C22H31N3O3S/c1-15(2)24-29(27,28)21-11-9-20(10-12-21)23-22(26)18(5)25(6)14-19-8-7-16(3)13-17(19)4/h7-13,15,18,24H,14H2,1-6H3,(H,23,26)/p+1/t18-/m1/s1.
What are the key properties of (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium has a molecular weight of 418.58 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium is sourced from PubChem (CID 9045884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).