N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C25H30N2O5S2 — CID 30216270

IUPACN-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)NCCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30N2O5S2/c1-19-7-10-22(11-8-19)34(29,30)27(23-16-20(2)9-12-24(23)31-3)17-25(28)26-13-5-15-33-18-21-6-4-14-32-21/h4,6-12,14,16H,5,13,15,17-18H2,1-3H3,(H,26,28)
InChIKeyHQPYEQNNJBWPLE-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.54
Rot. Bonds12

About N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 30216270) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID30216270
Molecular FormulaC25H30N2O5S2
Molecular Weight502.66 g/mol
Exact Mass502.16
IUPAC NameN-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(C)cc1N(CC(=O)NCCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30N2O5S2/c1-19-7-10-22(11-8-19)34(29,30)27(23-16-20(2)9-12-24(23)31-3)17-25(28)26-13-5-15-33-18-21-6-4-14-32-21/h4,6-12,14,16H,5,13,15,17-18H2,1-3H3,(H,26,28)
InChIKeyHQPYEQNNJBWPLE-UHFFFAOYSA-N
XLogP4.54
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.54
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-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30243157
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30206008
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30212767
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30176489
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30221102
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30243170
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30202137
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217869
N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 126172296
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 30216270) is N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(C)cc1N(CC(=O)NCCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is HQPYEQNNJBWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S2/c1-19-7-10-22(11-8-19)34(29,30)27(23-16-20(2)9-12-24(23)31-3)17-25(28)26-13-5-15-33-18-21-6-4-14-32-21/h4,6-12,14,16H,5,13,15,17-18H2,1-3H3,(H,26,28).
What are the key properties of N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 502.66 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30216270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).