(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine

C24H41NO3S — CID 59546175

IUPAC(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine
SMILESCc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C24H41NO3S/c1-19-16-22(13-14-23(19)25-17-20(2)28-21(3)18-25)12-10-8-7-9-11-15-29(26,27)24(4,5)6/h13-14,16,20-21H,7-12,15,17-18H2,1-6H3/t20-,21+
InChIKeyABMGYQZAJZXKFF-OYRHEFFESA-N
MW423.66 g/mol
LogP5.31
Rot. Bonds9

About (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine (PubChem CID 59546175) has the molecular formula C24H41NO3S and a molecular weight of 423.66 g/mol. Its IUPAC name is (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine
PubChem CID59546175
Molecular FormulaC24H41NO3S
Molecular Weight423.66 g/mol
Exact Mass423.28
IUPAC Name(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine
SMILESCc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C24H41NO3S/c1-19-16-22(13-14-23(19)25-17-20(2)28-21(3)18-25)12-10-8-7-9-11-15-29(26,27)24(4,5)6/h13-14,16,20-21H,7-12,15,17-18H2,1-6H3/t20-,21+
InChIKeyABMGYQZAJZXKFF-OYRHEFFESA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
CID 58144400
(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
CID 161404706
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
CID 159594806
(2S,6R)-4-(4-tert-butyl-2-methylphenyl)-2,6-dimethylmorpholine
CID 129268317
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]propan-2-amine
CID 104961314
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 157209639
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
(2R,6R)-2,6-dimethyl-4-[5-(7-propan-2-ylsulfonylheptyl)-2-pyridinyl]morpholine
CID 160858579
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine (CID 59546175) is (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine is Cc1cc(CCCCCCCS(=O)(=O)C(C)(C)C)ccc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine?
The InChIKey is ABMGYQZAJZXKFF-OYRHEFFESA-N. The full InChI is InChI=1S/C24H41NO3S/c1-19-16-22(13-14-23(19)25-17-20(2)28-21(3)18-25)12-10-8-7-9-11-15-29(26,27)24(4,5)6/h13-14,16,20-21H,7-12,15,17-18H2,1-6H3/t20-,21+.
What are the key properties of (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine has a molecular weight of 423.66 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 59546175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).