2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

C13H13N3O4S — CID 4915935

IUPAC2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1
InChIInChI=1S/C13H13N3O4S/c17-16(18)12-3-1-2-4-13(12)21(19,20)15-10-7-11-5-8-14-9-6-11/h1-6,8-9,15H,7,10H2
InChIKeyVHRKZDRZFLGQHF-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.51
Rot. Bonds6

About 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 4915935) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID4915935
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1
InChIInChI=1S/C13H13N3O4S/c17-16(18)12-3-1-2-4-13(12)21(19,20)15-10-7-11-5-8-14-9-6-11/h1-6,8-9,15H,7,10H2
InChIKeyVHRKZDRZFLGQHF-UHFFFAOYSA-N
XLogP1.51
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 4915935) is 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1.
What is the InChIKey of 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is VHRKZDRZFLGQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-16(18)12-3-1-2-4-13(12)21(19,20)15-10-7-11-5-8-14-9-6-11/h1-6,8-9,15H,7,10H2.
What are the key properties of 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 4915935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).