(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine

C18H17Cl3N2O6S — CID 6976469

IUPAC(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C[C@H](C)O1
InChIInChI=1S/C18H17Cl3N2O6S/c1-10-8-22(9-11(2)28-10)30(26,27)13-6-15(20)18(16(21)7-13)29-17-4-3-12(23(24)25)5-14(17)19/h3-7,10-11H,8-9H2,1-2H3/t10-,11+
InChIKeyAOOYUYSVKYMNDD-PHIMTYICSA-N
MW495.77 g/mol
LogP5.15
Rot. Bonds5

About (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine

(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 6976469) has the molecular formula C18H17Cl3N2O6S and a molecular weight of 495.77 g/mol. Its IUPAC name is (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
PubChem CID6976469
Molecular FormulaC18H17Cl3N2O6S
Molecular Weight495.77 g/mol
Exact Mass493.99
IUPAC Name(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C[C@H](C)O1
InChIInChI=1S/C18H17Cl3N2O6S/c1-10-8-22(9-11(2)28-10)30(26,27)13-6-15(20)18(16(21)7-13)29-17-4-3-12(23(24)25)5-14(17)19/h3-7,10-11H,8-9H2,1-2H3/t10-,11+
InChIKeyAOOYUYSVKYMNDD-PHIMTYICSA-N
XLogP5.15
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2938439
(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 67046109
N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59982436
(2S,6S)-4-(3,4-dimethyl-5-nitrophenyl)sulfonyl-2,6-dimethylmorpholine
CID 7574320
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
[2-chloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanol
CID 107090579

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine (CID 6976469) is (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine is C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3Cl)c(Cl)c2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is AOOYUYSVKYMNDD-PHIMTYICSA-N. The full InChI is InChI=1S/C18H17Cl3N2O6S/c1-10-8-22(9-11(2)28-10)30(26,27)13-6-15(20)18(16(21)7-13)29-17-4-3-12(23(24)25)5-14(17)19/h3-7,10-11H,8-9H2,1-2H3/t10-,11+.
What are the key properties of (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine?
(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 495.77 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 6976469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).