4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide

C16H18N2O5S — CID 3613940

IUPAC4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-11(2)12-4-7-14(8-5-12)24(22,23)17-15-9-6-13(18(20)21)10-16(15)19/h4-11,17,19H,3H2,1-2H3
InChIKeyUWUQYSUSGIUBOC-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.61
Rot. Bonds6

About 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide

4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide (PubChem CID 3613940) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide
PubChem CID3613940
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-11(2)12-4-7-14(8-5-12)24(22,23)17-15-9-6-13(18(20)21)10-16(15)19/h4-11,17,19H,3H2,1-2H3
InChIKeyUWUQYSUSGIUBOC-UHFFFAOYSA-N
XLogP3.61
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide (CID 3613940) is 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1.
What is the InChIKey of 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide?
The InChIKey is UWUQYSUSGIUBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-11(2)12-4-7-14(8-5-12)24(22,23)17-15-9-6-13(18(20)21)10-16(15)19/h4-11,17,19H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide?
4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(2-hydroxy-4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 3613940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).