2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine

C18H18F2N4O5S — CID 129211779

IUPAC2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine
SMILESC/N=C/C(c1nc(C)nc(OC2CC(F)(F)C2)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F2N4O5S/c1-11-22-15(14(10-21-2)30(27,28)13-6-4-3-5-7-13)16(24(25)26)17(23-11)29-12-8-18(19,20)9-12/h3-7,10,12,14H,8-9H2,1-2H3/b21-10+
InChIKeyDWILYFSLXNUOFD-UFFVCSGVSA-N
MW440.43 g/mol
LogP3.09
Rot. Bonds7

About 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine

2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine (PubChem CID 129211779) has the molecular formula C18H18F2N4O5S and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine
PubChem CID129211779
Molecular FormulaC18H18F2N4O5S
Molecular Weight440.43 g/mol
Exact Mass440.10
IUPAC Name2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine
SMILESC/N=C/C(c1nc(C)nc(OC2CC(F)(F)C2)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F2N4O5S/c1-11-22-15(14(10-21-2)30(27,28)13-6-4-3-5-7-13)16(24(25)26)17(23-11)29-12-8-18(19,20)9-12/h3-7,10,12,14H,8-9H2,1-2H3/b21-10+
InChIKeyDWILYFSLXNUOFD-UFFVCSGVSA-N
XLogP3.09
TPSA124.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzenesulfonyl)-2-(6-chloro-2-methyl-5-nitropyrimidin-4-yl)acetonitrile
CID 125493683
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
methyl 4-(3,3-difluorocyclobutyl)oxy-3-nitrobenzoate
CID 67170971
(Z,2R)-2-(benzenesulfonyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxyethanimine
CID 40512676
(E,2S,5R)-6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
CID 15727077
(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
CID 70020430
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
2,2-bis(benzenesulfonyl)-N-[6-[2,2-bis(benzenesulfonyl)ethylideneamino]-2-pyridinyl]ethanimine
CID 54137238
4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
CID 22534102
1-bromoethylsulfonylbenzene
CID 13411545
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine?
The IUPAC name of 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine (CID 129211779) is 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine?
The canonical SMILES for 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine is C/N=C/C(c1nc(C)nc(OC2CC(F)(F)C2)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine?
The InChIKey is DWILYFSLXNUOFD-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18F2N4O5S/c1-11-22-15(14(10-21-2)30(27,28)13-6-4-3-5-7-13)16(24(25)26)17(23-11)29-12-8-18(19,20)9-12/h3-7,10,12,14H,8-9H2,1-2H3/b21-10+.
What are the key properties of 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine?
2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine has a molecular weight of 440.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[6-(3,3-difluorocyclobutyl)oxy-2-methyl-5-nitropyrimidin-4-yl]-N-methylethanimine is sourced from PubChem (CID 129211779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).