4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide

C13H19N3O6S — CID 4261928

IUPAC4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-21-13-3-2-11(10-12(13)16(17)18)23(19,20)14-4-5-15-6-8-22-9-7-15/h2-3,10,14H,4-9H2,1H3
InChIKeySMSAPDWYIWTGMJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.21
Rot. Bonds7

About 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide

4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide (PubChem CID 4261928) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
PubChem CID4261928
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-21-13-3-2-11(10-12(13)16(17)18)23(19,20)14-4-5-15-6-8-22-9-7-15/h2-3,10,14H,4-9H2,1H3
InChIKeySMSAPDWYIWTGMJ-UHFFFAOYSA-N
XLogP0.21
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide (CID 4261928) is 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is SMSAPDWYIWTGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-21-13-3-2-11(10-12(13)16(17)18)23(19,20)14-4-5-15-6-8-22-9-7-15/h2-3,10,14H,4-9H2,1H3.
What are the key properties of 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide?
4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 345.38 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4261928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).