N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide

C18H20N2O6S — CID 18585826

IUPACN-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-5-8-15(9-6-13)27(24,25)11-3-4-18(21)19-16-12-14(20(22)23)7-10-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,21)
InChIKeyGKZKULDXNPPGIZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.10
Rot. Bonds8

About N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide

N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 18585826) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID18585826
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-5-8-15(9-6-13)27(24,25)11-3-4-18(21)19-16-12-14(20(22)23)7-10-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,21)
InChIKeyGKZKULDXNPPGIZ-UHFFFAOYSA-N
XLogP3.10
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide (CID 18585826) is N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is GKZKULDXNPPGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-5-8-15(9-6-13)27(24,25)11-3-4-18(21)19-16-12-14(20(22)23)7-10-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H,19,21).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide?
N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 392.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 18585826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).