3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide

C11H10F2N4O2S — CID 106088649

IUPAC3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)Nc2cncnc2)c1F
InChIInChI=1S/C11H10F2N4O2S/c12-9-1-2-10(11(13)8(9)3-14)20(18,19)17-7-4-15-6-16-5-7/h1-2,4-6,17H,3,14H2
InChIKeyHBHVTAKZKSKZGZ-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.01
Rot. Bonds4

About 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide

3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide (PubChem CID 106088649) has the molecular formula C11H10F2N4O2S and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide
PubChem CID106088649
Molecular FormulaC11H10F2N4O2S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)Nc2cncnc2)c1F
InChIInChI=1S/C11H10F2N4O2S/c12-9-1-2-10(11(13)8(9)3-14)20(18,19)17-7-4-15-6-16-5-7/h1-2,4-6,17H,3,14H2
InChIKeyHBHVTAKZKSKZGZ-UHFFFAOYSA-N
XLogP1.01
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(pyrimidin-5-ylsulfamoyl)benzoic acid
CID 104856668
3-(aminomethyl)-2,4-difluoro-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79361701
3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016034
3-(aminomethyl)-2,4-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106057064
3-amino-2,4-difluoro-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 107584491
3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053770
3-(aminomethyl)-4-chloro-5-fluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088755
5-amino-2-chloro-4-fluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587500
5-amino-2-bromo-4-fluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587514
5-amino-2-fluoro-3-methyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587452
5-(aminomethyl)-2-methyl-N-pyrimidin-5-ylthiophene-3-sulfonamide
CID 106088723
2-amino-4-bromo-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587465

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide (CID 106088649) is 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide is NCc1c(F)ccc(S(=O)(=O)Nc2cncnc2)c1F.
What is the InChIKey of 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide?
The InChIKey is HBHVTAKZKSKZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2S/c12-9-1-2-10(11(13)8(9)3-14)20(18,19)17-7-4-15-6-16-5-7/h1-2,4-6,17H,3,14H2.
What are the key properties of 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide?
3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide has a molecular weight of 300.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide is sourced from PubChem (CID 106088649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).