2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C25H27N3O6S2 — CID 51344863

IUPAC2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-18-4-11-22(12-5-18)35-15-14-26-25(29)17-27(20-7-9-21(34-3)10-8-20)36(32,33)23-13-6-19(2)24(16-23)28(30)31/h4-13,16H,14-15,17H2,1-3H3,(H,26,29)
InChIKeyCAIKNSGBQSBRFY-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.32
Rot. Bonds11

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 51344863) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID51344863
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-18-4-11-22(12-5-18)35-15-14-26-25(29)17-27(20-7-9-21(34-3)10-8-20)36(32,33)23-13-6-19(2)24(16-23)28(30)31/h4-13,16H,14-15,17H2,1-3H3,(H,26,29)
InChIKeyCAIKNSGBQSBRFY-UHFFFAOYSA-N
XLogP4.32
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035393
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 126034326
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43896584
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2890634

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 51344863) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is CAIKNSGBQSBRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-18-4-11-22(12-5-18)35-15-14-26-25(29)17-27(20-7-9-21(34-3)10-8-20)36(32,33)23-13-6-19(2)24(16-23)28(30)31/h4-13,16H,14-15,17H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 529.64 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 51344863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).