(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate

C21H20N2O5S — CID 21186228

IUPAC(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate
SMILESCC(C)Cc1ccc(-c2ncccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N2O5S/c1-15(2)14-16-5-7-17(8-6-16)21-20(4-3-13-22-21)29(26,27)28-19-11-9-18(10-12-19)23(24)25/h3-13,15H,14H2,1-2H3
InChIKeyLXQOGJVXGZFVIT-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.62
Rot. Bonds7

About (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate

(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate (PubChem CID 21186228) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate
PubChem CID21186228
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate
SMILESCC(C)Cc1ccc(-c2ncccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N2O5S/c1-15(2)14-16-5-7-17(8-6-16)21-20(4-3-13-22-21)29(26,27)28-19-11-9-18(10-12-19)23(24)25/h3-13,15H,14H2,1-2H3
InChIKeyLXQOGJVXGZFVIT-UHFFFAOYSA-N
XLogP4.62
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate 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

(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate
CID 18704792
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996140
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996145
2-(2,2-dimethylpropyl)-3-(4-nitrophenyl)pyrazine
CID 130328210
N-ethyl-3-(4-nitrophenyl)pyrazin-2-amine
CID 112559321
2-(4-nitrophenyl)-3-(1-phenylethoxy)pyrazine
CID 126529003
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate?
The IUPAC name of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate (CID 21186228) is (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate.
What is the SMILES notation for (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate?
The canonical SMILES for (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate is CC(C)Cc1ccc(-c2ncccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate?
The InChIKey is LXQOGJVXGZFVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15(2)14-16-5-7-17(8-6-16)21-20(4-3-13-22-21)29(26,27)28-19-11-9-18(10-12-19)23(24)25/h3-13,15H,14H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate?
(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate has a molecular weight of 412.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate is sourced from PubChem (CID 21186228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).