(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine

C24H41NO3S — CID 157209639

IUPAC(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
SMILESCc1c(CCCCCCCS(=O)(=O)C(C)C)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C24H41NO3S/c1-18(2)29(26,27)15-11-9-7-8-10-12-23-13-14-24(22(6)21(23)5)25-16-19(3)28-20(4)17-25/h13-14,18-20H,7-12,15-17H2,1-6H3/t19-,20+
InChIKeyRRSCATXMPVADIT-BGYRXZFFSA-N
MW423.66 g/mol
LogP5.23
Rot. Bonds10

About (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine (PubChem CID 157209639) has the molecular formula C24H41NO3S and a molecular weight of 423.66 g/mol. Its IUPAC name is (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
PubChem CID157209639
Molecular FormulaC24H41NO3S
Molecular Weight423.66 g/mol
Exact Mass423.28
IUPAC Name(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
SMILESCc1c(CCCCCCCS(=O)(=O)C(C)C)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C24H41NO3S/c1-18(2)29(26,27)15-11-9-7-8-10-12-23-13-14-24(22(6)21(23)5)25-16-19(3)28-20(4)17-25/h13-14,18-20H,7-12,15-17H2,1-6H3/t19-,20+
InChIKeyRRSCATXMPVADIT-BGYRXZFFSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 55.23
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-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546142
(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
(2R,6R)-2,6-dimethyl-4-[5-(7-propan-2-ylsulfonylheptyl)-2-pyridinyl]morpholine
CID 160858579
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143839
(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
CID 161233704
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene
CID 158442748
(2R,6S)-4-(4-ethyl-3-fluoro-2-methylphenyl)-2,6-dimethylmorpholine
CID 59546197
(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine
CID 59546175
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine (CID 157209639) is (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine is Cc1c(CCCCCCCS(=O)(=O)C(C)C)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C.
What is the InChIKey of (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The InChIKey is RRSCATXMPVADIT-BGYRXZFFSA-N. The full InChI is InChI=1S/C24H41NO3S/c1-18(2)29(26,27)15-11-9-7-8-10-12-23-13-14-24(22(6)21(23)5)25-16-19(3)28-20(4)17-25/h13-14,18-20H,7-12,15-17H2,1-6H3/t19-,20+.
What are the key properties of (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine has a molecular weight of 423.66 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 157209639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).