4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide

C22H28N2O6S2 — CID 16573293

IUPAC4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O6S2/c1-28-19-14-17(15-20(29-2)21(19)30-3)23-22(25)18(10-12-31-4)24-32(26,27)13-11-16-8-6-5-7-9-16/h5-9,11,13-15,18,24H,10,12H2,1-4H3,(H,23,25)/b13-11+
InChIKeyDPZPQSCGZJZRMP-ACCUITESSA-N
MW480.61 g/mol
LogP3.36
Rot. Bonds12

About 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide

4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 16573293) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID16573293
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O6S2/c1-28-19-14-17(15-20(29-2)21(19)30-3)23-22(25)18(10-12-31-4)24-32(26,27)13-11-16-8-6-5-7-9-16/h5-9,11,13-15,18,24H,10,12H2,1-4H3,(H,23,25)/b13-11+
InChIKeyDPZPQSCGZJZRMP-ACCUITESSA-N
XLogP3.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004618
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 24536653
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004293
methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate
CID 43004185
N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43060632
(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 52894474
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
CID 55626826
N-[(4-chlorophenyl)methyl]-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 134016811
(2S)-2-(benzenesulfonamido)-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 40713383
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide (CID 16573293) is 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide is COc1cc(NC(=O)C(CCSC)NS(=O)(=O)/C=C/c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is DPZPQSCGZJZRMP-ACCUITESSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-28-19-14-17(15-20(29-2)21(19)30-3)23-22(25)18(10-12-31-4)24-32(26,27)13-11-16-8-6-5-7-9-16/h5-9,11,13-15,18,24H,10,12H2,1-4H3,(H,23,25)/b13-11+.
What are the key properties of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide?
4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide has a molecular weight of 480.61 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 16573293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).