(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C16H17N3O6S — CID 45146735

IUPAC(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESO=C1CCCN1c1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S.C6H6N2O2/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15;7-5-1-3-6(4-2-5)8(9)10/h3-6H,1-2,7H2,(H,13,14,15);1-4H,7H2
InChIKeyZDUJRNUHAFXMQW-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.19
Rot. Bonds3

About (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 45146735) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID45146735
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESO=C1CCCN1c1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S.C6H6N2O2/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15;7-5-1-3-6(4-2-5)8(9)10/h3-6H,1-2,7H2,(H,13,14,15);1-4H,7H2
InChIKeyZDUJRNUHAFXMQW-UHFFFAOYSA-N
XLogP1.19
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)azepan-2-one
CID 58962770
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
cesium 4-nitrobenzenesulfonate
CID 101283504
4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 39667571
1-[4-[2-(4-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8647905
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 2463388
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 45146735) is (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate is O=C1CCCN1c1ccc(S(=O)(=O)[O-])cc1.[NH3+]c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is ZDUJRNUHAFXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S.C6H6N2O2/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15;7-5-1-3-6(4-2-5)8(9)10/h3-6H,1-2,7H2,(H,13,14,15);1-4H,7H2.
What are the key properties of (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 379.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 45146735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).