N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride

C13H21ClFN3O5S — CID 120710739

IUPACN-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NC(CN)CC(C)C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H20FN3O5S.ClH/c1-8(2)4-9(7-15)16-23(20,21)10-5-11(14)13(22-3)12(6-10)17(18)19;/h5-6,8-9,16H,4,7,15H2,1-3H3;1H
InChIKeyHLGXCWLBNNIDMB-UHFFFAOYSA-N
MW385.85 g/mol
LogP1.82
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120710739) has the molecular formula C13H21ClFN3O5S and a molecular weight of 385.85 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120710739
Molecular FormulaC13H21ClFN3O5S
Molecular Weight385.85 g/mol
Exact Mass385.09
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NC(CN)CC(C)C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H20FN3O5S.ClH/c1-8(2)4-9(7-15)16-23(20,21)10-5-11(14)13(22-3)12(6-10)17(18)19;/h5-6,8-9,16H,4,7,15H2,1-3H3;1H
InChIKeyHLGXCWLBNNIDMB-UHFFFAOYSA-N
XLogP1.82
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide
CID 119983411
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
CID 119983247
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-5-methylbenzenesulfonamide
CID 119983418
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120711382
N-(1-amino-4-methylpentan-2-yl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119983345
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119983426
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
CID 120725233

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride (CID 120710739) is N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride is COc1c(F)cc(S(=O)(=O)NC(CN)CC(C)C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is HLGXCWLBNNIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O5S.ClH/c1-8(2)4-9(7-15)16-23(20,21)10-5-11(14)13(22-3)12(6-10)17(18)19;/h5-6,8-9,16H,4,7,15H2,1-3H3;1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 385.85 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120710739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).