3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C24H22N4O6S2 — CID 4310384

IUPAC3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESO=[N+]([O-])c1ccc(C([O-])=C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2ccccc2)cc1
InChIInChI=1S/C24H22N4O6S2/c29-23(18-4-8-20(9-5-18)28(30)31)22(26-12-2-1-3-13-26)24(35)25-19-6-10-21(11-7-19)36(32,33)27-14-16-34-17-15-27/h1-13H,14-17H2,(H-,25,29,35)
InChIKeyJPVLSXDTXKJBRJ-UHFFFAOYSA-N
MW526.60 g/mol
LogP2.03
Rot. Bonds7

About 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 4310384) has the molecular formula C24H22N4O6S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID4310384
Molecular FormulaC24H22N4O6S2
Molecular Weight526.60 g/mol
Exact Mass526.10
IUPAC Name3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESO=[N+]([O-])c1ccc(C([O-])=C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2ccccc2)cc1
InChIInChI=1S/C24H22N4O6S2/c29-23(18-4-8-20(9-5-18)28(30)31)22(26-12-2-1-3-13-26)24(35)25-19-6-10-21(11-7-19)36(32,33)27-14-16-34-17-15-27/h1-13H,14-17H2,(H-,25,29,35)
InChIKeyJPVLSXDTXKJBRJ-UHFFFAOYSA-N
XLogP2.03
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylpyridin-1-ium-1-yl)-3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 3946390
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 24981162
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide
CID 135531818
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
3-(4-methylanilino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5031578
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2897695
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 9395287
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824277

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 4310384) is 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is O=[N+]([O-])c1ccc(C([O-])=C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2ccccc2)cc1.
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is JPVLSXDTXKJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S2/c29-23(18-4-8-20(9-5-18)28(30)31)22(26-12-2-1-3-13-26)24(35)25-19-6-10-21(11-7-19)36(32,33)27-14-16-34-17-15-27/h1-13H,14-17H2,(H-,25,29,35).
What are the key properties of 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 526.60 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylanilino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 4310384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).