2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide

C14H21N3O5S — CID 16645049

IUPAC2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCOCC1
InChIInChI=1S/C14H21N3O5S/c1-12-3-4-13(17(18)19)11-14(12)23(20,21)15-5-2-6-16-7-9-22-10-8-16/h3-4,11,15H,2,5-10H2,1H3
InChIKeyOLCYHEBKNIYEMW-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.90
Rot. Bonds7

About 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide

2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide (PubChem CID 16645049) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide
PubChem CID16645049
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCOCC1
InChIInChI=1S/C14H21N3O5S/c1-12-3-4-13(17(18)19)11-14(12)23(20,21)15-5-2-6-16-7-9-22-10-8-16/h3-4,11,15H,2,5-10H2,1H3
InChIKeyOLCYHEBKNIYEMW-UHFFFAOYSA-N
XLogP0.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide (CID 16645049) is 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide?
The InChIKey is OLCYHEBKNIYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-12-3-4-13(17(18)19)11-14(12)23(20,21)15-5-2-6-16-7-9-22-10-8-16/h3-4,11,15H,2,5-10H2,1H3.
What are the key properties of 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide?
2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide has a molecular weight of 343.41 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 16645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).