N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide

C16H18FN3O4S — CID 120895678

IUPACN-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
SMILESNCCN(CCc1ccccc1)S(=O)(=O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18FN3O4S/c17-14-7-4-8-15(20(21)22)16(14)25(23,24)19(12-10-18)11-9-13-5-2-1-3-6-13/h1-8H,9-12,18H2
InChIKeyUPUNQPRAFWMEST-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.93
Rot. Bonds8

About N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide

N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 120895678) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
PubChem CID120895678
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC NameN-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
SMILESNCCN(CCc1ccccc1)S(=O)(=O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18FN3O4S/c17-14-7-4-8-15(20(21)22)16(14)25(23,24)19(12-10-18)11-9-13-5-2-1-3-6-13/h1-8H,9-12,18H2
InChIKeyUPUNQPRAFWMEST-UHFFFAOYSA-N
XLogP1.93
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.93
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)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895640
N-(2-aminoethyl)-3,6-dimethyl-2-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895745
N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895647
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 120895674
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895673
N-(2-aminoethyl)-N-(2-phenylethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120895425
N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
N-(2-aminoethyl)-N-(2-phenylethyl)ethanesulfonamide
CID 120895596
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
N-(3-aminopropyl)-N-benzyl-2,6-difluorobenzenesulfonamide
CID 120664086
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide (CID 120895678) is N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide is NCCN(CCc1ccccc1)S(=O)(=O)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is UPUNQPRAFWMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c17-14-7-4-8-15(20(21)22)16(14)25(23,24)19(12-10-18)11-9-13-5-2-1-3-6-13/h1-8H,9-12,18H2.
What are the key properties of N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide?
N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 367.40 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 120895678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).