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

C22H37NO5S2 — CID 161233704

IUPAC(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H37NO5S2/c1-18(2)29(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)30(26,27)23-16-19(3)28-20(4)17-23/h11-14,18-20H,5-10,15-17H2,1-4H3/t19-,20+
InChIKeyVFBVWEUJJWBZMW-BGYRXZFFSA-N
MW459.67 g/mol
LogP3.80
Rot. Bonds11

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

(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine (PubChem CID 161233704) has the molecular formula C22H37NO5S2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
PubChem CID161233704
Molecular FormulaC22H37NO5S2
Molecular Weight459.67 g/mol
Exact Mass459.21
IUPAC Name(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H37NO5S2/c1-18(2)29(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)30(26,27)23-16-19(3)28-20(4)17-23/h11-14,18-20H,5-10,15-17H2,1-4H3/t19-,20+
InChIKeyVFBVWEUJJWBZMW-BGYRXZFFSA-N
XLogP3.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 53.80
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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Related Compounds

(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
2,6-dimethyl-4-[4-(2-methylpropyl)phenyl]sulfonylmorpholine
CID 17375832
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577
(2S,6R)-4-[2,3-dimethyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 157209639
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
(2R,6S)-4-[3-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546142
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
CID 157367793
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
[4-(4-ethylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102934850

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine (CID 161233704) is (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine is CC(C)S(=O)(=O)CCCCCCCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine?
The InChIKey is VFBVWEUJJWBZMW-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H37NO5S2/c1-18(2)29(24,25)15-9-7-5-6-8-10-21-11-13-22(14-12-21)30(26,27)23-16-19(3)28-20(4)17-23/h11-14,18-20H,5-10,15-17H2,1-4H3/t19-,20+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine?
(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine has a molecular weight of 459.67 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 161233704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).