1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine

C19H18F3N4O5S- — CID 129043053

IUPAC1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
SMILESCOc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N4O5S/c1-31-15-11-12(24-32(29)30)4-5-13(15)17(27)25-7-9-26(10-8-25)18(28)14-3-2-6-23-16(14)19(20,21)22/h2-6,11,24H,7-10H2,1H3,(H,29,30)/p-1
InChIKeyJLIKIELVDWRGKB-UHFFFAOYSA-M
MW471.44 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine

1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine (PubChem CID 129043053) has the molecular formula C19H18F3N4O5S- and a molecular weight of 471.44 g/mol. Its IUPAC name is 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine.

Molecular Properties

Compound Name1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
PubChem CID129043053
Molecular FormulaC19H18F3N4O5S-
Molecular Weight471.44 g/mol
Exact Mass471.10
IUPAC Name1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
SMILESCOc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N4O5S/c1-31-15-11-12(24-32(29)30)4-5-13(15)17(27)25-7-9-26(10-8-25)18(28)14-3-2-6-23-16(14)19(20,21)22/h2-6,11,24H,7-10H2,1H3,(H,29,30)/p-1
InChIKeyJLIKIELVDWRGKB-UHFFFAOYSA-M
XLogP1.91
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
CID 129043024
1-(2-methoxypyridine-4-carbonyl)-4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine
CID 129042781
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine
CID 129042569
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062
1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
CID 129042584
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 146124118
[2-(3,4-dimethoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 1431769
N-[4-[4-[2-fluoro-3-(hydroxymethyl)benzoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59635113
[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 126818111

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The IUPAC name of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine (CID 129043053) is 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine.
What is the SMILES notation for 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The canonical SMILES for 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine is COc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cccnc2C(F)(F)F)CC1.
What is the InChIKey of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The InChIKey is JLIKIELVDWRGKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F3N4O5S/c1-31-15-11-12(24-32(29)30)4-5-13(15)17(27)25-7-9-26(10-8-25)18(28)14-3-2-6-23-16(14)19(20,21)22/h2-6,11,24H,7-10H2,1H3,(H,29,30)/p-1.
What are the key properties of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine has a molecular weight of 471.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine is sourced from PubChem (CID 129043053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).