2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C21H27N3O6S2 — CID 30247845

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O6S2/c1-16-6-4-7-17(12-16)15-31-11-5-10-22-21(25)14-23(32(3,28)29)19-13-18(24(26)27)8-9-20(19)30-2/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,22,25)
InChIKeyDGEXGSLGUOMCOK-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.12
Rot. Bonds12

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30247845) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30247845
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O6S2/c1-16-6-4-7-17(12-16)15-31-11-5-10-22-21(25)14-23(32(3,28)29)19-13-18(24(26)27)8-9-20(19)30-2/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,22,25)
InChIKeyDGEXGSLGUOMCOK-UHFFFAOYSA-N
XLogP3.12
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.12
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-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220896
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247873
N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254605
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223978
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737829

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30247845) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is DGEXGSLGUOMCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-16-6-4-7-17(12-16)15-31-11-5-10-22-21(25)14-23(32(3,28)29)19-13-18(24(26)27)8-9-20(19)30-2/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,22,25).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30247845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).