[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium

C21H30N3O3S+ — CID 8937046

IUPAC[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1C
InChIInChI=1S/C21H29N3O3S/c1-16-10-11-19(14-17(16)2)28(26,27)22-13-12-21(25)23-20(15-24(3)4)18-8-6-5-7-9-18/h5-11,14,20,22H,12-13,15H2,1-4H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyXJHPHOQVIAKPLC-HXUWFJFHSA-O
MW404.56 g/mol
LogP0.97
Rot. Bonds9

About [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937046) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium
PubChem CID8937046
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1C
InChIInChI=1S/C21H29N3O3S/c1-16-10-11-19(14-17(16)2)28(26,27)22-13-12-21(25)23-20(15-24(3)4)18-8-6-5-7-9-18/h5-11,14,20,22H,12-13,15H2,1-4H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyXJHPHOQVIAKPLC-HXUWFJFHSA-O
XLogP0.97
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938499
N-[2-(dimethylamino)-1-phenylethyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 78819744
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 8937497
2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054
3-[(4-chlorophenyl)sulfonylamino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]propanamide
CID 8937587
3-[(3-acetylphenyl)sulfonylamino]-N-(1,2-diphenylethyl)propanamide
CID 134014613
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide
CID 97070859
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 24554440
dimethyl-[(2R)-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]-2-phenylethyl]azanium
CID 8937080

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium (CID 8937046) is [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium is Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1C.
What is the InChIKey of [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium?
The InChIKey is XJHPHOQVIAKPLC-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-16-10-11-19(14-17(16)2)28(26,27)22-13-12-21(25)23-20(15-24(3)4)18-8-6-5-7-9-18/h5-11,14,20,22H,12-13,15H2,1-4H3,(H,23,25)/p+1/t20-/m1/s1.
What are the key properties of [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium has a molecular weight of 404.56 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).