N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

C9H13ClFN3O4S — CID 120706130

IUPACN-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(F)cc(S(=O)(=O)NCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H12FN3O4S.ClH/c1-6-8(10)4-7(5-9(6)13(14)15)18(16,17)12-3-2-11;/h4-5,12H,2-3,11H2,1H3;1H
InChIKeyVFGQRMGFMAYWOP-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.70
Rot. Bonds5

About N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120706130) has the molecular formula C9H13ClFN3O4S and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120706130
Molecular FormulaC9H13ClFN3O4S
Molecular Weight313.74 g/mol
Exact Mass313.03
IUPAC NameN-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(F)cc(S(=O)(=O)NCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H12FN3O4S.ClH/c1-6-8(10)4-7(5-9(6)13(14)15)18(16,17)12-3-2-11;/h4-5,12H,2-3,11H2,1H3;1H
InChIKeyVFGQRMGFMAYWOP-UHFFFAOYSA-N
XLogP0.70
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.70
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-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
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
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120706130) is N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1c(F)cc(S(=O)(=O)NCCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is VFGQRMGFMAYWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4S.ClH/c1-6-8(10)4-7(5-9(6)13(14)15)18(16,17)12-3-2-11;/h4-5,12H,2-3,11H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 313.74 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120706130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).