N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide

About N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide

N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide (PubChem CID 91100268) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide.

Molecular Properties

Compound Name	N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide
PubChem CID	91100268
Molecular Formula	C31H38FN3O4S
Molecular Weight	567.73 g/mol
Exact Mass	567.26
IUPAC Name	N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide
SMILES	COc1c(C=Cc2ccc(NS(=O)(=O)CCCN3CCCC3)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChI	InChI=1S/C31H38FN3O4S/c1-31(2,3)28-19-24(27-20-25(32)21-33-30(27)36)18-23(29(28)39-4)11-8-22-9-12-26(13-10-22)34-40(37,38)17-7-16-35-14-5-6-15-35/h8-13,18-21,34H,5-7,14-17H2,1-4H3,(H,33,36)
InChIKey	JJGLCIDGSCJAPO-UHFFFAOYSA-N
XLogP	5.89
TPSA	91.50 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide?

The IUPAC name of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide (CID 91100268) is N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide.

What is the SMILES notation for N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide?

The canonical SMILES for N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide is COc1c(C=Cc2ccc(NS(=O)(=O)CCCN3CCCC3)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C.

What is the InChIKey of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide?

The InChIKey is JJGLCIDGSCJAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-31(2,3)28-19-24(27-20-25(32)21-33-30(27)36)18-23(29(28)39-4)11-8-22-9-12-26(13-10-22)34-40(37,38)17-7-16-35-14-5-6-15-35/h8-13,18-21,34H,5-7,14-17H2,1-4H3,(H,33,36).

What are the key properties of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide?

N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide has a molecular weight of 567.73 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]-3-pyrrolidin-1-ylpropane-1-sulfonamide is sourced from PubChem (CID 91100268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).