2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

C24H27N3O5S2 — CID 5252965

IUPAC2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H27N3O5S2/c1-18-7-10-20(11-8-18)34(29,30)27(19-9-12-21(31-2)22(16-19)32-3)17-23(28)25-14-15-33-24-6-4-5-13-26-24/h4-13,16H,14-15,17H2,1-3H3,(H,25,28)
InChIKeyBHJIPZFRLHKIQY-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.51
Rot. Bonds11

About 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 5252965) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID5252965
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H27N3O5S2/c1-18-7-10-20(11-8-18)34(29,30)27(19-9-12-21(31-2)22(16-19)32-3)17-23(28)25-14-15-33-24-6-4-5-13-26-24/h4-13,16H,14-15,17H2,1-3H3,(H,25,28)
InChIKeyBHJIPZFRLHKIQY-UHFFFAOYSA-N
XLogP3.51
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{2,5-dimethoxy[(4-methylphenyl)sulfonyl]anilino}-N-(pyridin-4-ylmethyl)acetamide
CID 1000896
2-[Methanesulfonyl-(3-methoxy-phenyl)-amino]-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-acetamide
CID 3144121
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 3144151
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-pyridin-3-ylsulfonylanilino)acetamide
CID 5308819
N-(3,4-dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[2-(3-pyridinylmethylene)hydrazino]ethyl}benzenesulfonamide
CID 6876718
N-(3,4-dimethoxyphenyl)-2-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfonyl)acetamide
CID 24891970
2-[Benzenesulfonyl-(3,4-dimethoxy-phenyl)-amino]-N-pyridin-3-yl-acetamide
CID 2280503
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1016208
2-[(3,4-Dimethoxy-benzenesulfonyl)-p-tolyl-amino]-N-pyridin-4-ylmethyl-acetamide
CID 1107806
2-[(4-Methoxy-benzenesulfonyl)-phenyl-amino]-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-acetamide
CID 2279207
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 1737219
2-[4-ethoxy(methylsulfonyl)anilino]-N-[2-(2-pyridinylsulfanyl)ethyl]acetamide
CID 2262203

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 5252965) is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is BHJIPZFRLHKIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-18-7-10-20(11-8-18)34(29,30)27(19-9-12-21(31-2)22(16-19)32-3)17-23(28)25-14-15-33-24-6-4-5-13-26-24/h4-13,16H,14-15,17H2,1-3H3,(H,25,28).
What are the key properties of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 501.63 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 5252965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).