1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol

C21H26F3N3O5S2 — CID 142896182

IUPAC1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol
SMILESCN1CCCC1.O=[N+]([O-])c1cc(SNc2ccc(C(F)(F)F)c(O)c2)sc1OC1CCOCC1
InChIInChI=1S/C16H15F3N2O5S2.C5H11N/c17-16(18,19)11-2-1-9(7-13(11)22)20-28-14-8-12(21(23)24)15(27-14)26-10-3-5-25-6-4-10;1-6-4-2-3-5-6/h1-2,7-8,10,20,22H,3-6H2;2-5H2,1H3
InChIKeyXYVLSXIDEHYMJO-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.77
Rot. Bonds6

About 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol

1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol (PubChem CID 142896182) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol
PubChem CID142896182
Molecular FormulaC21H26F3N3O5S2
Molecular Weight521.58 g/mol
Exact Mass521.13
IUPAC Name1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol
SMILESCN1CCCC1.O=[N+]([O-])c1cc(SNc2ccc(C(F)(F)F)c(O)c2)sc1OC1CCOCC1
InChIInChI=1S/C16H15F3N2O5S2.C5H11N/c17-16(18,19)11-2-1-9(7-13(11)22)20-28-14-8-12(21(23)24)15(27-14)26-10-3-5-25-6-4-10;1-6-4-2-3-5-6/h1-2,7-8,10,20,22H,3-6H2;2-5H2,1H3
InChIKeyXYVLSXIDEHYMJO-UHFFFAOYSA-N
XLogP5.77
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol
CID 142896118
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide
CID 142896154
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide
CID 10098876
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 99714139
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol?
The IUPAC name of 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol (CID 142896182) is 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol?
The canonical SMILES for 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol is CN1CCCC1.O=[N+]([O-])c1cc(SNc2ccc(C(F)(F)F)c(O)c2)sc1OC1CCOCC1.
What is the InChIKey of 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol?
The InChIKey is XYVLSXIDEHYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S2.C5H11N/c17-16(18,19)11-2-1-9(7-13(11)22)20-28-14-8-12(21(23)24)15(27-14)26-10-3-5-25-6-4-10;1-6-4-2-3-5-6/h1-2,7-8,10,20,22H,3-6H2;2-5H2,1H3.
What are the key properties of 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol?
1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol has a molecular weight of 521.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 142896182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).