N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide

C17H17N3O4S2 — CID 15271002

IUPACN-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide
SMILESCN(C)/C=C/C(=S=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H17N3O4S2/c1-19(2)13-12-17(14-6-4-3-5-7-14)25-18-26(23,24)16-10-8-15(9-11-16)20(21)22/h3-13H,1-2H3/b13-12+
InChIKeyFAXKLVUOFYGMDM-OUKQBFOZSA-N
MW391.47 g/mol
LogP2.85
Rot. Bonds6

About N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide

N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide (PubChem CID 15271002) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide
PubChem CID15271002
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide
SMILESCN(C)/C=C/C(=S=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H17N3O4S2/c1-19(2)13-12-17(14-6-4-3-5-7-14)25-18-26(23,24)16-10-8-15(9-11-16)20(21)22/h3-13H,1-2H3/b13-12+
InChIKeyFAXKLVUOFYGMDM-OUKQBFOZSA-N
XLogP2.85
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', '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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide (CID 15271002) is N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide is CN(C)/C=C/C(=S=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide?
The InChIKey is FAXKLVUOFYGMDM-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-19(2)13-12-17(14-6-4-3-5-7-14)25-18-26(23,24)16-10-8-15(9-11-16)20(21)22/h3-13H,1-2H3/b13-12+.
What are the key properties of N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide?
N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-(dimethylamino)-1-phenylprop-2-enylidene]-lambda4-sulfanylidene]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 15271002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).