2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide

C18H21FN2O5S — CID 175721504

IUPAC2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CC(C)c2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C18H21FN2O5S/c1-13(17-10-15(21(22)23)6-9-18(17)19)12-27(24,25)20(2)11-14-4-7-16(26-3)8-5-14/h4-10,13H,11-12H2,1-3H3
InChIKeyVWJPQRPJVMVKLG-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.31
Rot. Bonds8

About 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide

2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide (PubChem CID 175721504) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
PubChem CID175721504
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CC(C)c2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C18H21FN2O5S/c1-13(17-10-15(21(22)23)6-9-18(17)19)12-27(24,25)20(2)11-14-4-7-16(26-3)8-5-14/h4-10,13H,11-12H2,1-3H3
InChIKeyVWJPQRPJVMVKLG-UHFFFAOYSA-N
XLogP3.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide 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 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide (CID 175721504) is 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide is COc1ccc(CN(C)S(=O)(=O)CC(C)c2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide?
The InChIKey is VWJPQRPJVMVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-13(17-10-15(21(22)23)6-9-18(17)19)12-27(24,25)20(2)11-14-4-7-16(26-3)8-5-14/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide?
2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide has a molecular weight of 396.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-nitrophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 175721504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).