4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine

C14H19N3O6S — CID 3897576

IUPAC4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C14H19N3O6S/c18-17(19)12-1-2-13(15-3-7-22-8-4-15)14(11-12)24(20,21)16-5-9-23-10-6-16/h1-2,11H,3-10H2
InChIKeyJCCRNPGAFAVCGB-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.45
Rot. Bonds4

About 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine

4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine (PubChem CID 3897576) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine.

Molecular Properties

Compound Name4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine
PubChem CID3897576
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C14H19N3O6S/c18-17(19)12-1-2-13(15-3-7-22-8-4-15)14(11-12)24(20,21)16-5-9-23-10-6-16/h1-2,11H,3-10H2
InChIKeyJCCRNPGAFAVCGB-UHFFFAOYSA-N
XLogP0.45
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine?
The IUPAC name of 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine (CID 3897576) is 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine.
What is the SMILES notation for 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine?
The canonical SMILES for 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine is O=[N+]([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine?
The InChIKey is JCCRNPGAFAVCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c18-17(19)12-1-2-13(15-3-7-22-8-4-15)14(11-12)24(20,21)16-5-9-23-10-6-16/h1-2,11H,3-10H2.
What are the key properties of 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine?
4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine has a molecular weight of 357.39 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)morpholine is sourced from PubChem (CID 3897576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).