2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide

C13H17FN2O5S2 — CID 47062215

IUPAC2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5S2/c1-21-6-5-15(11-4-7-22-9-11)23(19,20)13-3-2-10(16(17)18)8-12(13)14/h2-3,8,11H,4-7,9H2,1H3
InChIKeyICQJBFRYCJHFTP-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.88
Rot. Bonds7

About 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide

2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 47062215) has the molecular formula C13H17FN2O5S2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID47062215
Molecular FormulaC13H17FN2O5S2
Molecular Weight364.42 g/mol
Exact Mass364.06
IUPAC Name2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O5S2/c1-21-6-5-15(11-4-7-22-9-11)23(19,20)13-3-2-10(16(17)18)8-12(13)14/h2-3,8,11H,4-7,9H2,1H3
InChIKeyICQJBFRYCJHFTP-UHFFFAOYSA-N
XLogP1.88
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
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-2-chloro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 61113523
5-bromo-N-(2-methoxyethyl)-4-methyl-N-(thiolan-3-yl)thiophene-2-sulfonamide
CID 79924452
N-(2-methoxyethyl)-N-(thiolan-3-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 47027449
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61045049
4-amino-N-(2-methoxyethyl)-N-(thiolan-3-yl)thiophene-2-sulfonamide
CID 61301523
5-amino-N-cyclopropyl-N-(2-methoxyethyl)-2-nitrobenzenesulfonamide
CID 62156814
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857
4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 60952001
3-amino-N-cyclopropyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61109405
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 100612749
4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 79187466

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide (CID 47062215) is 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide is COCCN(C1CCSC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is ICQJBFRYCJHFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S2/c1-21-6-5-15(11-4-7-22-9-11)23(19,20)13-3-2-10(16(17)18)8-12(13)14/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide?
2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methoxyethyl)-4-nitro-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 47062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).