N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide

C12H17N3O5S — CID 743362

IUPACN-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C12H17N3O5S/c16-15(17)11-1-3-12(4-2-11)21(18,19)13-5-6-14-7-9-20-10-8-14/h1-4,13H,5-10H2
InChIKeyWKRFRVXMMMLBEY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.21
Rot. Bonds6

About N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide

N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide (PubChem CID 743362) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
PubChem CID743362
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C12H17N3O5S/c16-15(17)11-1-3-12(4-2-11)21(18,19)13-5-6-14-7-9-20-10-8-14/h1-4,13H,5-10H2
InChIKeyWKRFRVXMMMLBEY-UHFFFAOYSA-N
XLogP0.21
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.21
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-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide (CID 743362) is N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
The InChIKey is WKRFRVXMMMLBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c16-15(17)11-1-3-12(4-2-11)21(18,19)13-5-6-14-7-9-20-10-8-14/h1-4,13H,5-10H2.
What are the key properties of N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 743362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).