2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine

C13H20N2O5S2 — CID 133439540

IUPAC2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
SMILESCC1(C)CC(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C(C)(C)O1
InChIInChI=1S/C13H20N2O5S2/c1-12(2)7-9(13(3,4)20-12)14-11-8(15(16)17)6-10(21-11)22(5,18)19/h6,9,14H,7H2,1-5H3
InChIKeyKCBDMCIRNDIOFL-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.82
Rot. Bonds4

About 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine

2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine (PubChem CID 133439540) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
PubChem CID133439540
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC Name2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
SMILESCC1(C)CC(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C(C)(C)O1
InChIInChI=1S/C13H20N2O5S2/c1-12(2)7-9(13(3,4)20-12)14-11-8(15(16)17)6-10(21-11)22(5,18)19/h6,9,14H,7H2,1-5H3
InChIKeyKCBDMCIRNDIOFL-UHFFFAOYSA-N
XLogP2.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
CID 133441188
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
2,2,5,5-tetramethyl-N-(3-methylsulfonylphenyl)oxolan-3-amine
CID 79927517
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
CID 133440607
5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
CID 79912062
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine?
The IUPAC name of 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine (CID 133439540) is 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine?
The canonical SMILES for 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine is CC1(C)CC(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C(C)(C)O1.
What is the InChIKey of 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine?
The InChIKey is KCBDMCIRNDIOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-12(2)7-9(13(3,4)20-12)14-11-8(15(16)17)6-10(21-11)22(5,18)19/h6,9,14H,7H2,1-5H3.
What are the key properties of 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine?
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine has a molecular weight of 348.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine is sourced from PubChem (CID 133439540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).