4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine

C12H15FN2O4S2 — CID 115967599

IUPAC4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine
SMILESCc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)N1CCSC(C)C1
InChIInChI=1S/C12H15FN2O4S2/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14-3-4-20-9(2)7-14/h5-6,9H,3-4,7H2,1-2H3
InChIKeyWXNYXFVPYLIMBX-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.17
Rot. Bonds3

About 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine

4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine (PubChem CID 115967599) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine.

Molecular Properties

Compound Name4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine
PubChem CID115967599
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine
SMILESCc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)N1CCSC(C)C1
InChIInChI=1S/C12H15FN2O4S2/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14-3-4-20-9(2)7-14/h5-6,9H,3-4,7H2,1-2H3
InChIKeyWXNYXFVPYLIMBX-UHFFFAOYSA-N
XLogP2.17
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301816
(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 79031547
[(2R)-1-(4-fluoro-2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 103943148
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
CID 105123566
1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318
1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63104765
4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine
CID 113231761
1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
CID 30052415
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
N-[[4-fluoro-2-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methyl]ethanamine
CID 102921045
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120706487
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2-methylthiomorpholine
CID 115611975

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine?
The IUPAC name of 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine (CID 115967599) is 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine.
What is the SMILES notation for 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine?
The canonical SMILES for 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine is Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)N1CCSC(C)C1.
What is the InChIKey of 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine?
The InChIKey is WXNYXFVPYLIMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14-3-4-20-9(2)7-14/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine?
4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine has a molecular weight of 334.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine is sourced from PubChem (CID 115967599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).