4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide

C26H30N2O5S2 — CID 3512249

IUPAC4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-19-5-7-20(8-6-19)18-34-16-15-27-26(29)21-9-11-22(12-10-21)28(2)35(30,31)23-13-14-24(32-3)25(17-23)33-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29)
InChIKeyHZLZPHATNCPAPB-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.50
Rot. Bonds11

About 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide

4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 3512249) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID3512249
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-19-5-7-20(8-6-19)18-34-16-15-27-26(29)21-9-11-22(12-10-21)28(2)35(30,31)23-13-14-24(32-3)25(17-23)33-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29)
InChIKeyHZLZPHATNCPAPB-UHFFFAOYSA-N
XLogP4.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.50
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

4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2972175
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126175134
N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 5025403
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591496
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N,N-diethylbenzamide
CID 126388487
N-cyclopentyl-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1294119
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 3512249) is 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is HZLZPHATNCPAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-19-5-7-20(8-6-19)18-34-16-15-27-26(29)21-9-11-22(12-10-21)28(2)35(30,31)23-13-14-24(32-3)25(17-23)33-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29).
What are the key properties of 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 3512249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).