3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C13H19FN2O4S — CID 114625435

IUPAC3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)N(C)CC2CCCO2)cc1F
InChIInChI=1S/C13H19FN2O4S/c1-16(8-9-4-3-5-20-9)21(17,18)10-6-11(14)13(19-2)12(15)7-10/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyZZQANYIUPSMOMH-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.22
Rot. Bonds5

About 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 114625435) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID114625435
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)N(C)CC2CCCO2)cc1F
InChIInChI=1S/C13H19FN2O4S/c1-16(8-9-4-3-5-20-9)21(17,18)10-6-11(14)13(19-2)12(15)7-10/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyZZQANYIUPSMOMH-UHFFFAOYSA-N
XLogP1.22
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
3-amino-N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625777
3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114626217
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
4-(aminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 79190871
3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 114625181
3-amino-N,N-dimethyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenesulfonamide
CID 61431527

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 114625435) is 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1c(N)cc(S(=O)(=O)N(C)CC2CCCO2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is ZZQANYIUPSMOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-16(8-9-4-3-5-20-9)21(17,18)10-6-11(14)13(19-2)12(15)7-10/h6-7,9H,3-5,8,15H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114625435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).