3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol

C13H19N3O6S — CID 5054323

IUPAC3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C13H19N3O6S/c17-7-1-4-14-12-3-2-11(16(18)19)10-13(12)23(20,21)15-5-8-22-9-6-15/h2-3,10,14,17H,1,4-9H2
InChIKeyOISDIVFUZWLMMG-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.41
Rot. Bonds7

About 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol

3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol (PubChem CID 5054323) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol
PubChem CID5054323
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C13H19N3O6S/c17-7-1-4-14-12-3-2-11(16(18)19)10-13(12)23(20,21)15-5-8-22-9-6-15/h2-3,10,14,17H,1,4-9H2
InChIKeyOISDIVFUZWLMMG-UHFFFAOYSA-N
XLogP0.41
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.41
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-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol?
The IUPAC name of 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol (CID 5054323) is 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol is O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol?
The InChIKey is OISDIVFUZWLMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c17-7-1-4-14-12-3-2-11(16(18)19)10-13(12)23(20,21)15-5-8-22-9-6-15/h2-3,10,14,17H,1,4-9H2.
What are the key properties of 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol?
3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol has a molecular weight of 345.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylsulfonyl-4-nitroanilino)propan-1-ol is sourced from PubChem (CID 5054323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).