N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide

C11H16FNO3S — CID 142025382

IUPACN-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide
SMILESCC(C)(C)N(C(O)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16FNO3S/c1-11(2,3)13(10(12)14)17(15,16)9-7-5-4-6-8-9/h4-8,10,14H,1-3H3
InChIKeyWMXVVELEXUWMLQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.72
Rot. Bonds3

About N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide

N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide (PubChem CID 142025382) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide
PubChem CID142025382
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC NameN-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide
SMILESCC(C)(C)N(C(O)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16FNO3S/c1-11(2,3)13(10(12)14)17(15,16)9-7-5-4-6-8-9/h4-8,10,14H,1-3H3
InChIKeyWMXVVELEXUWMLQ-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide (CID 142025382) is N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide is CC(C)(C)N(C(O)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide?
The InChIKey is WMXVVELEXUWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-11(2,3)13(10(12)14)17(15,16)9-7-5-4-6-8-9/h4-8,10,14H,1-3H3.
What are the key properties of N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide?
N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide has a molecular weight of 261.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[fluoro(hydroxy)methyl]benzenesulfonamide is sourced from PubChem (CID 142025382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).