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

C26H30N2O5S2 — CID 30215519

IUPAC2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-20-10-13-23(14-11-20)35(30,31)28(21-12-15-24(32-2)25(18-21)33-3)19-26(29)27-16-7-17-34-22-8-5-4-6-9-22/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,27,29)
InChIKeyAXJGJVJIHGTAPP-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.51
Rot. Bonds12

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

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 30215519) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID30215519
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-20-10-13-23(14-11-20)35(30,31)28(21-12-15-24(32-2)25(18-21)33-3)19-26(29)27-16-7-17-34-22-8-5-4-6-9-22/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,27,29)
InChIKeyAXJGJVJIHGTAPP-UHFFFAOYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.51
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

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215524
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30206000
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30203542
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30213817
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30215480

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide (CID 30215519) is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide is COc1ccc(N(CC(=O)NCCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is AXJGJVJIHGTAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-20-10-13-23(14-11-20)35(30,31)28(21-12-15-24(32-2)25(18-21)33-3)19-26(29)27-16-7-17-34-22-8-5-4-6-9-22/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,27,29).
What are the key properties of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide?
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 514.67 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 30215519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).