7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one

C25H41NO4S — CID 58144400

IUPAC7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)c(C)cc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C25H41NO4S/c1-18-14-24(26-16-20(3)30-21(4)17-26)19(2)13-22(18)15-23(27)11-9-8-10-12-31(28,29)25(5,6)7/h13-14,20-21H,8-12,15-17H2,1-7H3/t20-,21+
InChIKeyBJIJQZHENDBBSN-OYRHEFFESA-N
MW451.67 g/mol
LogP4.80
Rot. Bonds9

About 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one

7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one (PubChem CID 58144400) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
PubChem CID58144400
Molecular FormulaC25H41NO4S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC Name7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)c(C)cc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C25H41NO4S/c1-18-14-24(26-16-20(3)30-21(4)17-26)19(2)13-22(18)15-23(27)11-9-8-10-12-31(28,29)25(5,6)7/h13-14,20-21H,8-12,15-17H2,1-7H3/t20-,21+
InChIKeyBJIJQZHENDBBSN-OYRHEFFESA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one (CID 58144400) is 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one is Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)c(C)cc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one?
The InChIKey is BJIJQZHENDBBSN-OYRHEFFESA-N. The full InChI is InChI=1S/C25H41NO4S/c1-18-14-24(26-16-20(3)30-21(4)17-26)19(2)13-22(18)15-23(27)11-9-8-10-12-31(28,29)25(5,6)7/h13-14,20-21H,8-12,15-17H2,1-7H3/t20-,21+.
What are the key properties of 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one has a molecular weight of 451.67 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one is sourced from PubChem (CID 58144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).