N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide

C26H30N2O5S2 — CID 22303802

IUPACN-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cc(C)ccc2NCC(=O)NCCSCc2ccccc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-19-9-11-22(28-17-26(29)27-13-14-34-18-20-7-5-4-6-8-20)25(15-19)35(30,31)21-10-12-23(32-2)24(16-21)33-3/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,27,29)
InChIKeyQQMUJGTZPIKIFF-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.31
Rot. Bonds12

About N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide

N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide (PubChem CID 22303802) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
PubChem CID22303802
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC NameN-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cc(C)ccc2NCC(=O)NCCSCc2ccccc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-19-9-11-22(28-17-26(29)27-13-14-34-18-20-7-5-4-6-8-20)25(15-19)35(30,31)21-10-12-23(32-2)24(16-21)33-3/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,27,29)
InChIKeyQQMUJGTZPIKIFF-UHFFFAOYSA-N
XLogP4.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
CID 22303801
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014
N-(2-benzylsulfanylethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 126191223
2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 99955364
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126177944
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
CID 22307667
2-[2-(3,4-dimethoxyphenyl)sulfonylanilino]-N-(4-methoxyphenyl)acetamide
CID 22307621
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 8749612

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide (CID 22303802) is N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide is COc1ccc(S(=O)(=O)c2cc(C)ccc2NCC(=O)NCCSCc2ccccc2)cc1OC.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
The InChIKey is QQMUJGTZPIKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-19-9-11-22(28-17-26(29)27-13-14-34-18-20-7-5-4-6-8-20)25(15-19)35(30,31)21-10-12-23(32-2)24(16-21)33-3/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,27,29).
What are the key properties of N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide has a molecular weight of 514.67 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide is sourced from PubChem (CID 22303802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).