3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide

C12H17N3O5S — CID 82846881

IUPAC3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c13-11-8-10(3-4-12(11)15(16)17)21(18,19)14-6-5-9-2-1-7-20-9/h3-4,8-9,14H,1-2,5-7,13H2
InChIKeyJSZOSBVYAARKOV-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.02
Rot. Bonds6

About 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide

3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide (PubChem CID 82846881) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
PubChem CID82846881
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c13-11-8-10(3-4-12(11)15(16)17)21(18,19)14-6-5-9-2-1-7-20-9/h3-4,8-9,14H,1-2,5-7,13H2
InChIKeyJSZOSBVYAARKOV-UHFFFAOYSA-N
XLogP1.02
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
4-[2-(oxolan-2-yl)ethylsulfamoyl]benzenesulfonyl fluoride
CID 114958224
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
2-hydroxy-5-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 60727298
4-cyano-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 60723752
4-bromo-3-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990999
3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide (CID 82846881) is 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCCC2CCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is JSZOSBVYAARKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-11-8-10(3-4-12(11)15(16)17)21(18,19)14-6-5-9-2-1-7-20-9/h3-4,8-9,14H,1-2,5-7,13H2.
What are the key properties of 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 82846881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).