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

C23H39NO3S — CID 59546095

IUPAC(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C23H39NO3S/c1-19-17-24(18-20(2)27-19)22-14-12-21(13-15-22)11-9-7-6-8-10-16-28(25,26)23(3,4)5/h12-15,19-20H,6-11,16-18H2,1-5H3/t19-,20+
InChIKeyHOSTZJIXRLBPAA-BGYRXZFFSA-N
MW409.64 g/mol
LogP5.01
Rot. Bonds9

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

(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine (PubChem CID 59546095) has the molecular formula C23H39NO3S and a molecular weight of 409.64 g/mol. Its IUPAC name is (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
PubChem CID59546095
Molecular FormulaC23H39NO3S
Molecular Weight409.64 g/mol
Exact Mass409.27
IUPAC Name(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C23H39NO3S/c1-19-17-24(18-20(2)27-19)22-14-12-21(13-15-22)11-9-7-6-8-10-16-28(25,26)23(3,4)5/h12-15,19-20H,6-11,16-18H2,1-5H3/t19-,20+
InChIKeyHOSTZJIXRLBPAA-BGYRXZFFSA-N
XLogP5.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine
CID 59546337
(2S,6R)-4-[4-(7-tert-butylsulfonylheptyl)-2-methylphenyl]-2,6-dimethylmorpholine
CID 59546175
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58144957
ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate
CID 59546376
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate
CID 159392270
4-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxane
CID 158454649
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376755
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70839201
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanol
CID 93023320

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine (CID 59546095) is (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
The InChIKey is HOSTZJIXRLBPAA-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H39NO3S/c1-19-17-24(18-20(2)27-19)22-14-12-21(13-15-22)11-9-7-6-8-10-16-28(25,26)23(3,4)5/h12-15,19-20H,6-11,16-18H2,1-5H3/t19-,20+.
What are the key properties of (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine has a molecular weight of 409.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 59546095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).