N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide

C10H13FN2O4S — CID 82844200

IUPACN-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H13FN2O4S/c1-10(2,3)12-18(16,17)7-4-5-9(13(14)15)8(11)6-7/h4-6,12H,1-3H3
InChIKeyGYMYFHYZTZNUDA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.81
Rot. Bonds3

About N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide

N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82844200) has the molecular formula C10H13FN2O4S and a molecular weight of 276.29 g/mol. Its IUPAC name is N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82844200
Molecular FormulaC10H13FN2O4S
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC NameN-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H13FN2O4S/c1-10(2,3)12-18(16,17)7-4-5-9(13(14)15)8(11)6-7/h4-6,12H,1-3H3
InChIKeyGYMYFHYZTZNUDA-UHFFFAOYSA-N
XLogP1.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 167662784
N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
CID 9195995
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
N-tert-butyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62149483
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106390739
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide (CID 82844200) is N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is GYMYFHYZTZNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4S/c1-10(2,3)12-18(16,17)7-4-5-9(13(14)15)8(11)6-7/h4-6,12H,1-3H3.
What are the key properties of N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 276.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82844200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).