3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide

C12H16ClFN2O3S — CID 103050953

IUPAC3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCC2CCCOC2)c1F
InChIInChI=1S/C12H16ClFN2O3S/c13-9-4-10(15)12(14)11(5-9)20(17,18)16-6-8-2-1-3-19-7-8/h4-5,8,16H,1-3,6-7,15H2
InChIKeyGIIOHSOPKHTAFK-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.77
Rot. Bonds4

About 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 103050953) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID103050953
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCC2CCCOC2)c1F
InChIInChI=1S/C12H16ClFN2O3S/c13-9-4-10(15)12(14)11(5-9)20(17,18)16-6-8-2-1-3-19-7-8/h4-5,8,16H,1-3,6-7,15H2
InChIKeyGIIOHSOPKHTAFK-UHFFFAOYSA-N
XLogP1.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 114379143
3-amino-5-chloro-N-(2-cyclohexylethyl)-2-fluorobenzenesulfonamide
CID 103050733
3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 103051825
3-amino-5-chloro-2-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103051627
4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 80696165
3-amino-5-chloro-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 103051755
5-amino-2-methoxy-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 79962057
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
3-amino-2-bromo-5-chloro-N-(cyclohexylmethyl)benzenesulfonamide
CID 62955309
6-amino-5-chloro-N-(oxan-3-ylmethyl)pyridine-3-sulfonamide
CID 64601682
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 103050953) is 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NCC2CCCOC2)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is GIIOHSOPKHTAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c13-9-4-10(15)12(14)11(5-9)20(17,18)16-6-8-2-1-3-19-7-8/h4-5,8,16H,1-3,6-7,15H2.
What are the key properties of 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 103050953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).