[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone

C17H15ClN2O6S — CID 4068203

IUPAC[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H15ClN2O6S/c18-13-2-1-3-14(11-13)27(24,25)16-5-4-12(10-15(16)20(22)23)17(21)19-6-8-26-9-7-19/h1-5,10-11H,6-9H2
InChIKeyBJOQKJSZFDUEIA-UHFFFAOYSA-N
MW410.84 g/mol
LogP2.55
Rot. Bonds4

About [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone

[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 4068203) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID4068203
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H15ClN2O6S/c18-13-2-1-3-14(11-13)27(24,25)16-5-4-12(10-15(16)20(22)23)17(21)19-6-8-26-9-7-19/h1-5,10-11H,6-9H2
InChIKeyBJOQKJSZFDUEIA-UHFFFAOYSA-N
XLogP2.55
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 52.55
H-Bond Donors ≤ 50
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 [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone (CID 4068203) is [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is BJOQKJSZFDUEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c18-13-2-1-3-14(11-13)27(24,25)16-5-4-12(10-15(16)20(22)23)17(21)19-6-8-26-9-7-19/h1-5,10-11H,6-9H2.
What are the key properties of [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 410.84 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 4068203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).