N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide

C13H18N2O6S — CID 124856433

IUPACN-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide
SMILESCCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OC
InChIInChI=1S/C13H18N2O6S/c1-3-21-12-8-11(13(12)20-2)14-22(18,19)10-6-4-9(5-7-10)15(16)17/h4-7,11-14H,3,8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyKLPUQGDNUNJSQS-YNEHKIRRSA-N
MW330.36 g/mol
LogP1.07
Rot. Bonds7

About N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide

N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide (PubChem CID 124856433) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide
PubChem CID124856433
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC NameN-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide
SMILESCCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OC
InChIInChI=1S/C13H18N2O6S/c1-3-21-12-8-11(13(12)20-2)14-22(18,19)10-6-4-9(5-7-10)15(16)17/h4-7,11-14H,3,8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyKLPUQGDNUNJSQS-YNEHKIRRSA-N
XLogP1.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.07
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'}

Analyze N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 124727155
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
[(2S,3S,4S)-6-chloro-2-methyl-4-[(4-nitrophenyl)sulfonylamino]oxan-3-yl] acetate
CID 101133297
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
N-[(1S,2R)-2-ethoxycyclopropyl]-5-nitropyridine-2-carboxamide
CID 99798364
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 103013202

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide (CID 124856433) is N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide is CCO[C@@H]1C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OC.
What is the InChIKey of N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide?
The InChIKey is KLPUQGDNUNJSQS-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-3-21-12-8-11(13(12)20-2)14-22(18,19)10-6-4-9(5-7-10)15(16)17/h4-7,11-14H,3,8H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide?
N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide has a molecular weight of 330.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 124856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).