N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide

C12H18FN3O4S — CID 82844848

IUPACN-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(C)CC(N)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H18FN3O4S/c1-8(2)5-9(14)7-15-21(19,20)10-3-4-12(16(17)18)11(13)6-10/h3-4,6,8-9,15H,5,7,14H2,1-2H3
InChIKeyBYTYDOGMOFQONP-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.39
Rot. Bonds7

About N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide

N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82844848) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82844848
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(C)CC(N)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H18FN3O4S/c1-8(2)5-9(14)7-15-21(19,20)10-3-4-12(16(17)18)11(13)6-10/h3-4,6,8-9,15H,5,7,14H2,1-2H3
InChIKeyBYTYDOGMOFQONP-UHFFFAOYSA-N
XLogP1.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
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

N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide (CID 82844848) is N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide is CC(C)CC(N)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is BYTYDOGMOFQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-8(2)5-9(14)7-15-21(19,20)10-3-4-12(16(17)18)11(13)6-10/h3-4,6,8-9,15H,5,7,14H2,1-2H3.
What are the key properties of N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82844848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).