3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide

C13H19FN2O4S — CID 106296764

IUPAC3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2(CO)CCOCC2)cc(N)c1F
InChIInChI=1S/C13H19FN2O4S/c1-9-6-10(7-11(15)12(9)14)21(18,19)16-13(8-17)2-4-20-5-3-13/h6-7,16-17H,2-5,8,15H2,1H3
InChIKeyGBQDOCPTFPGOKQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.54
Rot. Bonds4

About 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide

3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide (PubChem CID 106296764) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide
PubChem CID106296764
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2(CO)CCOCC2)cc(N)c1F
InChIInChI=1S/C13H19FN2O4S/c1-9-6-10(7-11(15)12(9)14)21(18,19)16-13(8-17)2-4-20-5-3-13/h6-7,16-17H,2-5,8,15H2,1H3
InChIKeyGBQDOCPTFPGOKQ-UHFFFAOYSA-N
XLogP0.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide
CID 106296708
5-amino-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzenesulfonamide
CID 106296774
3-amino-4-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 115421285
2-[4-[(3,5-difluorophenyl)sulfonylamino]oxan-4-yl]acetic acid
CID 166239334
4-amino-2,6-dichloro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106296782
4-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299081
4-[[4-(hydroxymethyl)oxan-4-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 106298992
N-[4-(hydroxymethyl)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 106298861
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62527592
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-3-sulfonamide
CID 106299114
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106301387

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide (CID 106296764) is 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2(CO)CCOCC2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide?
The InChIKey is GBQDOCPTFPGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-9-6-10(7-11(15)12(9)14)21(18,19)16-13(8-17)2-4-20-5-3-13/h6-7,16-17H,2-5,8,15H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide?
3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 106296764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).