N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide

C18H18N2O6S — CID 90575732

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H18N2O6S/c1-14-9-10-15(20(21)22)13-18(14)27(23,24)19-11-5-6-12-26-17-8-4-3-7-16(17)25-2/h3-4,7-10,13,19H,11-12H2,1-2H3
InChIKeyFOAPZDUREDRHJE-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.27
Rot. Bonds7

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 90575732) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID90575732
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H18N2O6S/c1-14-9-10-15(20(21)22)13-18(14)27(23,24)19-11-5-6-12-26-17-8-4-3-7-16(17)25-2/h3-4,7-10,13,19H,11-12H2,1-2H3
InChIKeyFOAPZDUREDRHJE-UHFFFAOYSA-N
XLogP2.27
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide (CID 90575732) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide is COc1ccccc1OCC#CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is FOAPZDUREDRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-14-9-10-15(20(21)22)13-18(14)27(23,24)19-11-5-6-12-26-17-8-4-3-7-16(17)25-2/h3-4,7-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 390.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 90575732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).