(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine

C16H23N3O5S — CID 8933248

IUPAC(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C16H23N3O5S/c1-12-10-17(11-13(2)24-12)15-6-5-14(9-16(15)19(20)21)25(22,23)18-7-3-4-8-18/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyJEJNDPISSYOIRT-CHWSQXEVSA-N
MW369.44 g/mol
LogP1.99
Rot. Bonds4

About (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine

(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine (PubChem CID 8933248) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
PubChem CID8933248
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C16H23N3O5S/c1-12-10-17(11-13(2)24-12)15-6-5-14(9-16(15)19(20)21)25(22,23)18-7-3-4-8-18/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyJEJNDPISSYOIRT-CHWSQXEVSA-N
XLogP1.99
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.99
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-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine?
The IUPAC name of (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine (CID 8933248) is (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine?
The canonical SMILES for (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine is C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine?
The InChIKey is JEJNDPISSYOIRT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-12-10-17(11-13(2)24-12)15-6-5-14(9-16(15)19(20)21)25(22,23)18-7-3-4-8-18/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine?
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine has a molecular weight of 369.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine is sourced from PubChem (CID 8933248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).