4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide

C11H15N3O5S — CID 82729066

IUPAC4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
SMILESCC1OCCC1NS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O5S/c1-7-10(4-5-19-7)13-20(17,18)8-2-3-9(12)11(6-8)14(15)16/h2-3,6-7,10,13H,4-5,12H2,1H3
InChIKeyXMGIVABQEJNSHS-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.63
Rot. Bonds4

About 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide

4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 82729066) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
PubChem CID82729066
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
SMILESCC1OCCC1NS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O5S/c1-7-10(4-5-19-7)13-20(17,18)8-2-3-9(12)11(6-8)14(15)16/h2-3,6-7,10,13H,4-5,12H2,1H3
InChIKeyXMGIVABQEJNSHS-UHFFFAOYSA-N
XLogP0.63
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.63
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

4-hydrazinyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82729356
3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide
CID 82845654
5-amino-N-(2-methyloxolan-3-yl)-4-nitrothiophene-2-sulfonamide
CID 82737437
4-amino-N-(1-cyclopropylethyl)-3-nitrobenzenesulfonamide
CID 43533666
4-(1-aminoethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82728733
2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 82728260
3-(aminomethyl)-4-methoxy-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076121
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 90100934
2-chloro-N-(2-methyloxolan-3-yl)quinoline-6-sulfonamide
CID 82726200
4-amino-2,6-dibromo-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725622
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide (CID 82729066) is 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide is CC1OCCC1NS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is XMGIVABQEJNSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-7-10(4-5-19-7)13-20(17,18)8-2-3-9(12)11(6-8)14(15)16/h2-3,6-7,10,13H,4-5,12H2,1H3.
What are the key properties of 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide?
4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 301.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 82729066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).