2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C21H28N2O5S2 — CID 2283427

IUPAC2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O5S2/c1-16-5-7-17(8-6-16)15-29-12-11-22-21(24)14-23(30(4,25)26)19-13-18(27-2)9-10-20(19)28-3/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,24)
InChIKeyDQDFMWWZGGHWSR-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.83
Rot. Bonds11

About 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2283427) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2283427
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O5S2/c1-16-5-7-17(8-6-16)15-29-12-11-22-21(24)14-23(30(4,25)26)19-13-18(27-2)9-10-20(19)28-3/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,24)
InChIKeyDQDFMWWZGGHWSR-UHFFFAOYSA-N
XLogP2.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N~2~-(3-methoxyphenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)ethyl]glycinamide
CID 2213884
Rac1-IN-5
CID 2198266
2-[(2,5-Dimethoxy-phenyl)-methanesulfonyl-amino]-N-phenyl-acetamide
CID 645150
2-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 645309
2-[(2-Ethoxy-phenyl)-methanesulfonyl-amino]-N-(4-methoxy-benzyl)-acetamide
CID 655342
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methylphenyl)acetamide
CID 700392
2-[benzyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)acetamide
CID 838544
N-(2-ethylphenyl)-2-[(3-methoxyphenyl)(methylsulfonyl)amino]acetamide
CID 1095124
N-(2,5-Dimethoxy-phenyl)-2-[(2-ethoxy-phenyl)-methanesulfonyl-amino]-acetamide
CID 1100065
N-(2-Benzylsulfanyl-ethyl)-2-[(4-ethoxy-phenyl)-methanesulfonyl-amino]-acetamide
CID 2262510
N-[2-(benzylsulfanyl)ethyl]-N~2~-(2-methoxyphenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2267205
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-methoxypropyl)acetamide
CID 2273760

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 2283427) is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is DQDFMWWZGGHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-16-5-7-17(8-6-16)15-29-12-11-22-21(24)14-23(30(4,25)26)19-13-18(27-2)9-10-20(19)28-3/h5-10,13H,11-12,14-15H2,1-4H3,(H,22,24).
What are the key properties of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).