2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate

C14H12N2O6S — CID 11522870

IUPAC2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
SMILESO=C(OCCS(=O)(=O)c1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(11-4-2-1-3-5-11)22-8-9-23(20,21)13-7-6-12(10-15-13)16(18)19/h1-7,10H,8-9H2
InChIKeyYTNXNUIHDNMDKD-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.62
Rot. Bonds6

About 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate

2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate (PubChem CID 11522870) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
PubChem CID11522870
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
SMILESO=C(OCCS(=O)(=O)c1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(11-4-2-1-3-5-11)22-8-9-23(20,21)13-7-6-12(10-15-13)16(18)19/h1-7,10H,8-9H2
InChIKeyYTNXNUIHDNMDKD-UHFFFAOYSA-N
XLogP1.62
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
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'}

Analyze 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate 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

2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid
CID 69066953
5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid
CID 69065694
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2-(benzenesulfonyl)-5-nitropyridine
CID 1477595
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
2-benzoyloxyethyl-[4-[2-benzoyloxyethyl(dimethyl)azaniumyl]phenyl]-dimethylazanium;bis(3-nitrobenzenesulfonate)
CID 19779034
benzenesulfonyl 4-nitrobenzoate
CID 11197556
guanidine;(4-nitrophenyl) benzoate
CID 68771606
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-cyanoethyl 4-nitrobenzoate
CID 71397538
N-benzoyl-5-nitropyridine-2-carboxamide
CID 21405378

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate?
The IUPAC name of 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate (CID 11522870) is 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate.
What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate?
The canonical SMILES for 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate is O=C(OCCS(=O)(=O)c1ccc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate?
The InChIKey is YTNXNUIHDNMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-14(11-4-2-1-3-5-11)22-8-9-23(20,21)13-7-6-12(10-15-13)16(18)19/h1-7,10H,8-9H2.
What are the key properties of 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate?
2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate has a molecular weight of 336.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate is sourced from PubChem (CID 11522870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).