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

C11H14N2O6S — CID 103848059

IUPACN-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(O)CCOC2)cc1
InChIInChI=1S/C11H14N2O6S/c14-11(5-6-19-8-11)7-12-20(17,18)10-3-1-9(2-4-10)13(15)16/h1-4,12,14H,5-8H2
InChIKeyAXMNXZVMJKXMLD-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.02
Rot. Bonds5

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

N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 103848059) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID103848059
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC NameN-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(O)CCOC2)cc1
InChIInChI=1S/C11H14N2O6S/c14-11(5-6-19-8-11)7-12-20(17,18)10-3-1-9(2-4-10)13(15)16/h1-4,12,14H,5-8H2
InChIKeyAXMNXZVMJKXMLD-UHFFFAOYSA-N
XLogP0.02
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.02
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]benzenesulfonamide
CID 103848060
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106100368
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 103848152
N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 81133465
6-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 103848198
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103848081
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848090

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide (CID 103848059) is N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC2(O)CCOC2)cc1.
What is the InChIKey of N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is AXMNXZVMJKXMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c14-11(5-6-19-8-11)7-12-20(17,18)10-3-1-9(2-4-10)13(15)16/h1-4,12,14H,5-8H2.
What are the key properties of N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 302.31 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 103848059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).