2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C11H13ClN2O5S — CID 3132622

IUPAC2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C11H13ClN2O5S/c12-10-4-3-8(14(15)16)6-11(10)20(17,18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyCENOPJKNNWPORV-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.71
Rot. Bonds5

About 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3132622) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3132622
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C11H13ClN2O5S/c12-10-4-3-8(14(15)16)6-11(10)20(17,18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyCENOPJKNNWPORV-UHFFFAOYSA-N
XLogP1.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.71
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-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3132622) is 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CENOPJKNNWPORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c12-10-4-3-8(14(15)16)6-11(10)20(17,18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2.
What are the key properties of 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 320.75 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3132622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).