2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide

C12H17FN2O5S — CID 61481383

IUPAC2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
SMILESCC(C)(C)CCOc1c(F)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H17FN2O5S/c1-12(2,3)4-5-20-11-9(13)6-8(15(16)17)7-10(11)21(14,18)19/h6-7H,4-5H2,1-3H3,(H2,14,18,19)
InChIKeyKTNIGJBOGXEVOT-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.20
Rot. Bonds5

About 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide

2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide (PubChem CID 61481383) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
PubChem CID61481383
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
SMILESCC(C)(C)CCOc1c(F)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H17FN2O5S/c1-12(2,3)4-5-20-11-9(13)6-8(15(16)17)7-10(11)21(14,18)19/h6-7H,4-5H2,1-3H3,(H2,14,18,19)
InChIKeyKTNIGJBOGXEVOT-UHFFFAOYSA-N
XLogP2.20
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.20
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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Related Compounds

3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
CID 114473027
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
CID 162135765
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
5-bromo-3-chloro-2-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481199
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide (CID 61481383) is 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide is CC(C)(C)CCOc1c(F)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide?
The InChIKey is KTNIGJBOGXEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-12(2,3)4-5-20-11-9(13)6-8(15(16)17)7-10(11)21(14,18)19/h6-7H,4-5H2,1-3H3,(H2,14,18,19).
What are the key properties of 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide?
2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61481383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).