N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide

C9H12FN3O4S — CID 62687899

IUPACN-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CCN)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12FN3O4S/c1-12(5-4-11)18(16,17)7-2-3-8(10)9(6-7)13(14)15/h2-3,6H,4-5,11H2,1H3
InChIKeyDNSYTARTUANVTO-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.31
Rot. Bonds5

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

N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 62687899) has the molecular formula C9H12FN3O4S and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
PubChem CID62687899
Molecular FormulaC9H12FN3O4S
Molecular Weight277.28 g/mol
Exact Mass277.05
IUPAC NameN-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CCN)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12FN3O4S/c1-12(5-4-11)18(16,17)7-2-3-8(10)9(6-7)13(14)15/h2-3,6H,4-5,11H2,1H3
InChIKeyDNSYTARTUANVTO-UHFFFAOYSA-N
XLogP0.31
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
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-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 62688255
N-(2-aminoethyl)-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 62685889
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 9189911
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
N-(2-aminoethyl)-4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 62687721
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 102867609

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide (CID 62687899) is N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide is CN(CCN)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DNSYTARTUANVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4S/c1-12(5-4-11)18(16,17)7-2-3-8(10)9(6-7)13(14)15/h2-3,6H,4-5,11H2,1H3.
What are the key properties of N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 277.28 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62687899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).