N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C24H26N2O3S — CID 2341339

IUPACN-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1
InChIInChI=1S/C24H26N2O3S/c1-4-24(2,3)18-8-12-20(13-9-18)29-21-14-10-19(11-15-21)25-22(27)17-30-23-7-5-6-16-26(23)28/h5-16H,4,17H2,1-3H3,(H,25,27)
InChIKeyYELQNULSABLCKC-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.53
Rot. Bonds8

About N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2341339) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2341339
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC NameN-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1
InChIInChI=1S/C24H26N2O3S/c1-4-24(2,3)18-8-12-20(13-9-18)29-21-14-10-19(11-15-21)25-22(27)17-30-23-7-5-6-16-26(23)28/h5-16H,4,17H2,1-3H3,(H,25,27)
InChIKeyYELQNULSABLCKC-UHFFFAOYSA-N
XLogP5.53
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2341339) is N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3cccc[n+]3[O-])cc2)cc1.
What is the InChIKey of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is YELQNULSABLCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-4-24(2,3)18-8-12-20(13-9-18)29-21-14-10-19(11-15-21)25-22(27)17-30-23-7-5-6-16-26(23)28/h5-16H,4,17H2,1-3H3,(H,25,27).
What are the key properties of N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 422.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2341339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).