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

C11H14N2O5S2 — CID 107297324

IUPAC4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC2CCSC2)ccc1O
InChIInChI=1S/C11H14N2O5S2/c14-11-2-1-9(5-10(11)13(15)16)20(17,18)12-6-8-3-4-19-7-8/h1-2,5,8,12,14H,3-4,6-7H2
InChIKeyZPFTVKFWXWAQNT-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.33
Rot. Bonds5

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

4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107297324) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID107297324
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC2CCSC2)ccc1O
InChIInChI=1S/C11H14N2O5S2/c14-11-2-1-9(5-10(11)13(15)16)20(17,18)12-6-8-3-4-19-7-8/h1-2,5,8,12,14H,3-4,6-7H2
InChIKeyZPFTVKFWXWAQNT-UHFFFAOYSA-N
XLogP1.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.33
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

4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297052
4-ethyl-3-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089113
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
6-chloro-N-(thiolan-3-ylmethyl)pyridine-3-sulfonamide
CID 107295654
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297050
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
2-amino-N-(thiolan-3-ylmethyl)quinoline-6-sulfonamide
CID 107298100
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103270306
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 107297324) is 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCC2CCSC2)ccc1O.
What is the InChIKey of 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is ZPFTVKFWXWAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c14-11-2-1-9(5-10(11)13(15)16)20(17,18)12-6-8-3-4-19-7-8/h1-2,5,8,12,14H,3-4,6-7H2.
What are the key properties of 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide?
4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 318.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107297324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).