4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide

C19H20N4O6S — CID 46374519

IUPAC4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6S/c20-30(28,29)15-7-4-13(5-8-15)10-11-21-16-9-6-14(12-17(16)23(26)27)22-18(24)2-1-3-19(22)25/h4-9,12,21H,1-3,10-11H2,(H2,20,28,29)
InChIKeyAPAPUDXZGNNGNE-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.94
Rot. Bonds7

About 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide

4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide (PubChem CID 46374519) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
PubChem CID46374519
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O6S/c20-30(28,29)15-7-4-13(5-8-15)10-11-21-16-9-6-14(12-17(16)23(26)27)22-18(24)2-1-3-19(22)25/h4-9,12,21H,1-3,10-11H2,(H2,20,28,29)
InChIKeyAPAPUDXZGNNGNE-UHFFFAOYSA-N
XLogP1.94
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
CID 24761538
1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
CID 24761455
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
(3aR,7aR)-2-[4-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92539963
4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
CID 55346619
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide (CID 46374519) is 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide?
The InChIKey is APAPUDXZGNNGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c20-30(28,29)15-7-4-13(5-8-15)10-11-21-16-9-6-14(12-17(16)23(26)27)22-18(24)2-1-3-19(22)25/h4-9,12,21H,1-3,10-11H2,(H2,20,28,29).
What are the key properties of 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide?
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide has a molecular weight of 432.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide is sourced from PubChem (CID 46374519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).