2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide

C12H18FN3O4S — CID 62146404

IUPAC2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1c(N)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H18FN3O4S/c1-7(2)4-8(3)15-21(19,20)12-10(13)5-9(16(17)18)6-11(12)14/h5-8,15H,4,14H2,1-3H3
InChIKeyFSIOQXJHBIXOBX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.03
Rot. Bonds6

About 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide

2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 62146404) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID62146404
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1c(N)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H18FN3O4S/c1-7(2)4-8(3)15-21(19,20)12-10(13)5-9(16(17)18)6-11(12)14/h5-8,15H,4,14H2,1-3H3
InChIKeyFSIOQXJHBIXOBX-UHFFFAOYSA-N
XLogP2.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-6-fluoro-4-nitrophenyl)sulfonylamino]-N-methylpropanamide
CID 62159409
2-amino-N-[2-(dimethylamino)propyl]-6-fluoro-4-nitrobenzenesulfonamide
CID 62158104
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
2-amino-N-(2-ethoxyethyl)-6-fluoro-4-nitrobenzenesulfonamide
CID 62164203
2-amino-6-fluoro-N,N-dimethyl-4-nitrobenzenesulfonamide
CID 62151022
2-amino-N-cyclobutyl-6-fluoro-4-nitrobenzenesulfonamide
CID 62415034
2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564716
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702
2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106407846
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline
CID 62149876
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide (CID 62146404) is 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide is CC(C)CC(C)NS(=O)(=O)c1c(N)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is FSIOQXJHBIXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-7(2)4-8(3)15-21(19,20)12-10(13)5-9(16(17)18)6-11(12)14/h5-8,15H,4,14H2,1-3H3.
What are the key properties of 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62146404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).