N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide

C12H16N2O6S — CID 81133465

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC2(O)CCOCC2)c1
InChIInChI=1S/C12H16N2O6S/c15-12(4-6-20-7-5-12)9-13-21(18,19)11-3-1-2-10(8-11)14(16)17/h1-3,8,13,15H,4-7,9H2
InChIKeyRJZOSPWTUQVBSL-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.41
Rot. Bonds5

About N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide

N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 81133465) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID81133465
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC2(O)CCOCC2)c1
InChIInChI=1S/C12H16N2O6S/c15-12(4-6-20-7-5-12)9-13-21(18,19)11-3-1-2-10(8-11)14(16)17/h1-3,8,13,15H,4-7,9H2
InChIKeyRJZOSPWTUQVBSL-UHFFFAOYSA-N
XLogP0.41
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
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

N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106100368
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 42269725
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
4-ethoxy-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 56765211
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
3-amino-N-[(1-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 113498452

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide (CID 81133465) is N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCC2(O)CCOCC2)c1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is RJZOSPWTUQVBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c15-12(4-6-20-7-5-12)9-13-21(18,19)11-3-1-2-10(8-11)14(16)17/h1-3,8,13,15H,4-7,9H2.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 81133465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).