4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine

C17H19NO5S2 — CID 1097196

IUPAC4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H19NO5S2/c1-14-7-8-16(24(19,20)15-5-3-2-4-6-15)13-17(14)25(21,22)18-9-11-23-12-10-18/h2-8,13H,9-12H2,1H3
InChIKeyCVXIPZBGCJNGJW-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.85
Rot. Bonds4

About 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine

4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine (PubChem CID 1097196) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
PubChem CID1097196
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Name4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H19NO5S2/c1-14-7-8-16(24(19,20)15-5-3-2-4-6-15)13-17(14)25(21,22)18-9-11-23-12-10-18/h2-8,13H,9-12H2,1H3
InChIKeyCVXIPZBGCJNGJW-UHFFFAOYSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine (CID 1097196) is 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine is Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine?
The InChIKey is CVXIPZBGCJNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-14-7-8-16(24(19,20)15-5-3-2-4-6-15)13-17(14)25(21,22)18-9-11-23-12-10-18/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine?
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine has a molecular weight of 381.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 1097196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).