N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide

C13H16N2O4S — CID 75451291

IUPACN-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
SMILESO=[N+]([O-])c1ccc(CCS(=O)(=O)NC2CC=CC2)cc1
InChIInChI=1S/C13H16N2O4S/c16-15(17)13-7-5-11(6-8-13)9-10-20(18,19)14-12-3-1-2-4-12/h1-2,5-8,12,14H,3-4,9-10H2
InChIKeyFMVULTPWUNPMLT-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.78
Rot. Bonds6

About N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide

N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide (PubChem CID 75451291) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
PubChem CID75451291
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
SMILESO=[N+]([O-])c1ccc(CCS(=O)(=O)NC2CC=CC2)cc1
InChIInChI=1S/C13H16N2O4S/c16-15(17)13-7-5-11(6-8-13)9-10-20(18,19)14-12-3-1-2-4-12/h1-2,5-8,12,14H,3-4,9-10H2
InChIKeyFMVULTPWUNPMLT-UHFFFAOYSA-N
XLogP1.78
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.78
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

1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-(4-nitrophenyl)ethanesulfonamide
CID 97346124
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide
CID 99802853
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696

Frequently Asked Questions

What is the IUPAC name of N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide?
The IUPAC name of N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide (CID 75451291) is N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide.
What is the SMILES notation for N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide?
The canonical SMILES for N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide is O=[N+]([O-])c1ccc(CCS(=O)(=O)NC2CC=CC2)cc1.
What is the InChIKey of N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide?
The InChIKey is FMVULTPWUNPMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-15(17)13-7-5-11(6-8-13)9-10-20(18,19)14-12-3-1-2-4-12/h1-2,5-8,12,14H,3-4,9-10H2.
What are the key properties of N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide?
N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide is sourced from PubChem (CID 75451291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).