2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C19H23N3O6S2 — CID 2231832

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O6S2/c1-14-4-7-16(8-5-14)29-11-10-20-19(23)13-21(30(3,26)27)17-12-15(22(24)25)6-9-18(17)28-2/h4-9,12H,10-11,13H2,1-3H3,(H,20,23)
InChIKeyVDMMQXYIICAGQK-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.59
Rot. Bonds10

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 2231832) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID2231832
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O6S2/c1-14-4-7-16(8-5-14)29-11-10-20-19(23)13-21(30(3,26)27)17-12-15(22(24)25)6-9-18(17)28-2/h4-9,12H,10-11,13H2,1-3H3,(H,20,23)
InChIKeyVDMMQXYIICAGQK-UHFFFAOYSA-N
XLogP2.59
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 2231832) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is VDMMQXYIICAGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-14-4-7-16(8-5-14)29-11-10-20-19(23)13-21(30(3,26)27)17-12-15(22(24)25)6-9-18(17)28-2/h4-9,12H,10-11,13H2,1-3H3,(H,20,23).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 2.59, 10 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-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 2231832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).