2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide

C8H9ClN2O5S — CID 142651432

IUPAC2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1c(C)c([N+](=O)[O-])c(O)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C8H9ClN2O5S/c1-3-4(2)6(11(13)14)7(12)8(5(3)9)17(10,15)16/h12H,1-2H3,(H2,10,15,16)
InChIKeyADWLSFYGPDBKAE-UHFFFAOYSA-N
MW280.69 g/mol
LogP1.22
Rot. Bonds2

About 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide

2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 142651432) has the molecular formula C8H9ClN2O5S and a molecular weight of 280.69 g/mol. Its IUPAC name is 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID142651432
Molecular FormulaC8H9ClN2O5S
Molecular Weight280.69 g/mol
Exact Mass279.99
IUPAC Name2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1c(C)c([N+](=O)[O-])c(O)c(S(N)(=O)=O)c1Cl
InChIInChI=1S/C8H9ClN2O5S/c1-3-4(2)6(11(13)14)7(12)8(5(3)9)17(10,15)16/h12H,1-2H3,(H2,10,15,16)
InChIKeyADWLSFYGPDBKAE-UHFFFAOYSA-N
XLogP1.22
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 142651432) is 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide is Cc1c(C)c([N+](=O)[O-])c(O)c(S(N)(=O)=O)c1Cl.
What is the InChIKey of 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is ADWLSFYGPDBKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O5S/c1-3-4(2)6(11(13)14)7(12)8(5(3)9)17(10,15)16/h12H,1-2H3,(H2,10,15,16).
What are the key properties of 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide?
2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 280.69 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-hydroxy-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 142651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).