2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide

C13H16FN3O3S — CID 79179657

IUPAC2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2cc(C)no2)c(F)c1
InChIInChI=1S/C13H16FN3O3S/c1-9-5-11(20-17-9)8-16-21(18,19)13-4-3-10(7-15-2)6-12(13)14/h3-6,15-16H,7-8H2,1-2H3
InChIKeyIDOWHWOFYVPDHR-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.32
Rot. Bonds6

About 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide (PubChem CID 79179657) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
PubChem CID79179657
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2cc(C)no2)c(F)c1
InChIInChI=1S/C13H16FN3O3S/c1-9-5-11(20-17-9)8-16-21(18,19)13-4-3-10(7-15-2)6-12(13)14/h3-6,15-16H,7-8H2,1-2H3
InChIKeyIDOWHWOFYVPDHR-UHFFFAOYSA-N
XLogP1.32
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 79179656
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79180054
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085
2-amino-4-cyano-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 64897437
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
5-fluoro-2-(hydroxymethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 102919819
3-amino-2,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 79888991
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79190551
N-[2-(diethylamino)ethyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106034982

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide (CID 79179657) is 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCc2cc(C)no2)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is IDOWHWOFYVPDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-9-5-11(20-17-9)8-16-21(18,19)13-4-3-10(7-15-2)6-12(13)14/h3-6,15-16H,7-8H2,1-2H3.
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79179657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).