1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone

C13H13F3N2O7S2 — CID 21209834

IUPAC1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
SMILESO=C(CS(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H13F3N2O7S2/c14-13(15,16)27(23,24)9-1-2-11(10(7-9)18(20)21)26(22)8-12(19)17-3-5-25-6-4-17/h1-2,7H,3-6,8H2
InChIKeyXNBQXFFSPHZUAJ-UHFFFAOYSA-N
MW430.38 g/mol
LogP0.85
Rot. Bonds5

About 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone

1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone (PubChem CID 21209834) has the molecular formula C13H13F3N2O7S2 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
PubChem CID21209834
Molecular FormulaC13H13F3N2O7S2
Molecular Weight430.38 g/mol
Exact Mass430.01
IUPAC Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
SMILESO=C(CS(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H13F3N2O7S2/c14-13(15,16)27(23,24)9-1-2-11(10(7-9)18(20)21)26(22)8-12(19)17-3-5-25-6-4-17/h1-2,7H,3-6,8H2
InChIKeyXNBQXFFSPHZUAJ-UHFFFAOYSA-N
XLogP0.85
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone 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

2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
CID 21209870
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
CID 21209936
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
2-(2-amino-5-chlorophenyl)sulfinyl-1-morpholin-4-ylethanone
CID 81181296
N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone?
The IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone (CID 21209834) is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone is O=C(CS(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone?
The InChIKey is XNBQXFFSPHZUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O7S2/c14-13(15,16)27(23,24)9-1-2-11(10(7-9)18(20)21)26(22)8-12(19)17-3-5-25-6-4-17/h1-2,7H,3-6,8H2.
What are the key properties of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone?
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone has a molecular weight of 430.38 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone is sourced from PubChem (CID 21209834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).