4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide

C11H15N3O4S2 — CID 107297052

IUPAC4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c12-10-2-1-9(5-11(10)14(15)16)20(17,18)13-6-8-3-4-19-7-8/h1-2,5,8,13H,3-4,6-7,12H2
InChIKeyXESSEURFDLYMSL-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.21
Rot. Bonds5

About 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide

4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107297052) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID107297052
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2CCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c12-10-2-1-9(5-11(10)14(15)16)20(17,18)13-6-8-3-4-19-7-8/h1-2,5,8,13H,3-4,6-7,12H2
InChIKeyXESSEURFDLYMSL-UHFFFAOYSA-N
XLogP1.21
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.21
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-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297324
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
2-amino-N-(thiolan-3-ylmethyl)quinoline-6-sulfonamide
CID 107298100
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297050
4-amino-N-methyl-3-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107294980
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294772
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
4-ethyl-3-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089113
6-chloro-N-(thiolan-3-ylmethyl)pyridine-3-sulfonamide
CID 107295654
4-amino-N-(1-cyclopropylethyl)-3-nitrobenzenesulfonamide
CID 43533666
5-amino-2,4-difluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294857

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 107297052) is 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC2CCSC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is XESSEURFDLYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c12-10-2-1-9(5-11(10)14(15)16)20(17,18)13-6-8-3-4-19-7-8/h1-2,5,8,13H,3-4,6-7,12H2.
What are the key properties of 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 317.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).