5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide

About 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide

5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide (PubChem CID 164593843) has the molecular formula C25H24Cl2FN3O3S and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name	5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide
PubChem CID	164593843
Molecular Formula	C25H24Cl2FN3O3S
Molecular Weight	536.46 g/mol
Exact Mass	535.09
IUPAC Name	5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide
SMILES	C=CN1CCC=C(c2c(Cl)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)/C=C\C1=C(\C)C(C)=O
InChI	InChI=1S/C25H24Cl2FN3O3S/c1-5-31-12-6-7-18(8-11-22(31)15(2)17(4)32)24-20(27)9-10-21(25(24)28)30-35(33,34)23-13-19(26)14-29-16(23)3/h5,7-11,13-14,30H,1,6,12H2,2-4H3/b11-8-,18-7?,22-15+
InChIKey	SFUXUIOYDHDQEQ-SDFJSRSMSA-N
XLogP	6.29
TPSA	79.37 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide?

The IUPAC name of 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide (CID 164593843) is 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide.

What is the SMILES notation for 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide?

The canonical SMILES for 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide is C=CN1CCC=C(c2c(Cl)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)/C=C\C1=C(\C)C(C)=O.

What is the InChIKey of 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide?

The InChIKey is SFUXUIOYDHDQEQ-SDFJSRSMSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3S/c1-5-31-12-6-7-18(8-11-22(31)15(2)17(4)32)24-20(27)9-10-21(25(24)28)30-35(33,34)23-13-19(26)14-29-16(23)3/h5,7-11,13-14,30H,1,6,12H2,2-4H3/b11-8-,18-7?,22-15+.

What are the key properties of 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide?

5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide has a molecular weight of 536.46 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide is sourced from PubChem (CID 164593843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).