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

C10H14FN3O4S — CID 115421926

IUPACN-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H14FN3O4S/c1-7-5-8(6-9(10(7)11)14(15)16)19(17,18)13-4-2-3-12/h5-6,13H,2-4,12H2,1H3
InChIKeyUAKXWDWOAFKTKU-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.67
Rot. Bonds6

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

N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 115421926) has the molecular formula C10H14FN3O4S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
PubChem CID115421926
Molecular FormulaC10H14FN3O4S
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H14FN3O4S/c1-7-5-8(6-9(10(7)11)14(15)16)19(17,18)13-4-2-3-12/h5-6,13H,2-4,12H2,1H3
InChIKeyUAKXWDWOAFKTKU-UHFFFAOYSA-N
XLogP0.67
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.67
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-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-(3-aminopropyl)-4-fluoro-2,6-dimethyl-3-nitrobenzenesulfonamide
CID 107326980
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (CID 115421926) is N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCN)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is UAKXWDWOAFKTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4S/c1-7-5-8(6-9(10(7)11)14(15)16)19(17,18)13-4-2-3-12/h5-6,13H,2-4,12H2,1H3.
What are the key properties of N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 291.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).