N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide

C13H15FN2O4S — CID 103844648

IUPACN-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1=CCCC1
InChIInChI=1S/C13H15FN2O4S/c14-11-6-3-7-12(13(11)16(17)18)21(19,20)15-9-8-10-4-1-2-5-10/h3-4,6-7,15H,1-2,5,8-9H2
InChIKeyIWVMJGXCAGYAKX-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.51
Rot. Bonds6

About N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide

N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 103844648) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID103844648
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1=CCCC1
InChIInChI=1S/C13H15FN2O4S/c14-11-6-3-7-12(13(11)16(17)18)21(19,20)15-9-8-10-4-1-2-5-10/h3-4,6-7,15H,1-2,5,8-9H2
InChIKeyIWVMJGXCAGYAKX-UHFFFAOYSA-N
XLogP2.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 805384
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
CID 103844216
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106164553
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-3-fluorobenzenesulfonamide
CID 103844649
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 116528282

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide (CID 103844648) is N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCC1=CCCC1.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is IWVMJGXCAGYAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-11-6-3-7-12(13(11)16(17)18)21(19,20)15-9-8-10-4-1-2-5-10/h3-4,6-7,15H,1-2,5,8-9H2.
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide?
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 103844648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).