N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

C10H15ClFN3O4S — CID 120706710

IUPACN-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(F)cc(S(=O)(=O)NCCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H14FN3O4S.ClH/c1-7-9(11)5-8(6-10(7)14(15)16)19(17,18)13-4-2-3-12;/h5-6,13H,2-4,12H2,1H3;1H
InChIKeyCFDJEISXJKZBCI-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.09
Rot. Bonds6

About N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120706710) has the molecular formula C10H15ClFN3O4S and a molecular weight of 327.77 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120706710
Molecular FormulaC10H15ClFN3O4S
Molecular Weight327.77 g/mol
Exact Mass327.05
IUPAC NameN-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(F)cc(S(=O)(=O)NCCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H14FN3O4S.ClH/c1-7-9(11)5-8(6-10(7)14(15)16)19(17,18)13-4-2-3-12;/h5-6,13H,2-4,12H2,1H3;1H
InChIKeyCFDJEISXJKZBCI-UHFFFAOYSA-N
XLogP1.09
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(3-aminopropyl)-3-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 86780635
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107326980
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
CID 86798180
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120706710) is N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1c(F)cc(S(=O)(=O)NCCCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is CFDJEISXJKZBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4S.ClH/c1-7-9(11)5-8(6-10(7)14(15)16)19(17,18)13-4-2-3-12;/h5-6,13H,2-4,12H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 327.77 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120706710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).