3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide

C11H15N3O4S2 — CID 82848365

IUPAC3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCS2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c12-10-6-9(3-4-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7,12H2
InChIKeyQSTDCXAVTYLDKB-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.35
Rot. Bonds5

About 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide

3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide (PubChem CID 82848365) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
PubChem CID82848365
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCS2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c12-10-6-9(3-4-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7,12H2
InChIKeyQSTDCXAVTYLDKB-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-amino-3-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81438293
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297052
4-(2-aminoethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80586512
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 82846072
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80613183
3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80852430
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80596361

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide (CID 82848365) is 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCCS2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is QSTDCXAVTYLDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c12-10-6-9(3-4-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7,12H2.
What are the key properties of 3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 317.39 g/mol, XLogP of 1.35, 5 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-(thiolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82848365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).