3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C21H24N4O7S — CID 4830546

IUPAC3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1
InChIInChI=1S/C21H24N4O7S/c1-32-19-9-8-16(25(28)29)14-18(19)23-33(30,31)17-6-2-5-15(13-17)21(27)22-10-4-12-24-11-3-7-20(24)26/h2,5-6,8-9,13-14,23H,3-4,7,10-12H2,1H3,(H,22,27)
InChIKeyIPYBWUIBQXHMAH-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.15
Rot. Bonds10

About 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 4830546) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID4830546
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1
InChIInChI=1S/C21H24N4O7S/c1-32-19-9-8-16(25(28)29)14-18(19)23-33(30,31)17-6-2-5-15(13-17)21(27)22-10-4-12-24-11-3-7-20(24)26/h2,5-6,8-9,13-14,23H,3-4,7,10-12H2,1H3,(H,22,27)
InChIKeyIPYBWUIBQXHMAH-UHFFFAOYSA-N
XLogP2.15
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
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 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 4830546) is 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is IPYBWUIBQXHMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-32-19-9-8-16(25(28)29)14-18(19)23-33(30,31)17-6-2-5-15(13-17)21(27)22-10-4-12-24-11-3-7-20(24)26/h2,5-6,8-9,13-14,23H,3-4,7,10-12H2,1H3,(H,22,27).
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 476.51 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 4830546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).