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

C22H30N2O6S2 — CID 24536653

IUPAC2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H30N2O6S2/c1-14-7-8-15(2)20(11-14)32(26,27)24-17(9-10-31-6)22(25)23-16-12-18(28-3)21(30-5)19(13-16)29-4/h7-8,11-13,17,24H,9-10H2,1-6H3,(H,23,25)
InChIKeyOGAYSECXABJQAJ-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.37
Rot. Bonds11

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

2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 24536653) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID24536653
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H30N2O6S2/c1-14-7-8-15(2)20(11-14)32(26,27)24-17(9-10-31-6)22(25)23-16-12-18(28-3)21(30-5)19(13-16)29-4/h7-8,11-13,17,24H,9-10H2,1-6H3,(H,23,25)
InChIKeyOGAYSECXABJQAJ-UHFFFAOYSA-N
XLogP3.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24686272
4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 16573293
(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953858
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953870
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
CID 55626826
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24541315
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 24539917
N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46673518

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide (CID 24536653) is 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide is COc1cc(NC(=O)C(CCSC)NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is OGAYSECXABJQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-14-7-8-15(2)20(11-14)32(26,27)24-17(9-10-31-6)22(25)23-16-12-18(28-3)21(30-5)19(13-16)29-4/h7-8,11-13,17,24H,9-10H2,1-6H3,(H,23,25).
What are the key properties of 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide?
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide has a molecular weight of 482.62 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 24536653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).