N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide

C13H17FN2O6S — CID 124727155

IUPACN-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESCCO[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])[C@H]1OC
InChIInChI=1S/C13H17FN2O6S/c1-3-22-10-7-9(13(10)21-2)15-23(19,20)11-6-4-5-8(14)12(11)16(17)18/h4-6,9-10,13,15H,3,7H2,1-2H3/t9-,10-,13-/m1/s1
InChIKeyCOZDGCSAMOYCOM-GIPNMCIBSA-N
MW348.35 g/mol
LogP1.20
Rot. Bonds7

About N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide

N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 124727155) has the molecular formula C13H17FN2O6S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID124727155
Molecular FormulaC13H17FN2O6S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC NameN-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESCCO[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])[C@H]1OC
InChIInChI=1S/C13H17FN2O6S/c1-3-22-10-7-9(13(10)21-2)15-23(19,20)11-6-4-5-8(14)12(11)16(17)18/h4-6,9-10,13,15H,3,7H2,1-2H3/t9-,10-,13-/m1/s1
InChIKeyCOZDGCSAMOYCOM-GIPNMCIBSA-N
XLogP1.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide
CID 124856433
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441960
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
CID 103697966
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide (CID 124727155) is N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide is CCO[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])[C@H]1OC.
What is the InChIKey of N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is COZDGCSAMOYCOM-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H17FN2O6S/c1-3-22-10-7-9(13(10)21-2)15-23(19,20)11-6-4-5-8(14)12(11)16(17)18/h4-6,9-10,13,15H,3,7H2,1-2H3/t9-,10-,13-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide?
N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 348.35 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 124727155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).