3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H13F2N5O2S — CID 106093546

IUPAC3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(F)c(CN)c2F)n1
InChIInChI=1S/C11H13F2N5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-2-8(12)7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3
InChIKeyGROAJAWIBNMHOT-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.03
Rot. Bonds5

About 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106093546) has the molecular formula C11H13F2N5O2S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106093546
Molecular FormulaC11H13F2N5O2S
Molecular Weight317.32 g/mol
Exact Mass317.08
IUPAC Name3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(F)c(CN)c2F)n1
InChIInChI=1S/C11H13F2N5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-2-8(12)7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3
InChIKeyGROAJAWIBNMHOT-UHFFFAOYSA-N
XLogP0.03
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106093546) is 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2ccc(F)c(CN)c2F)n1.
What is the InChIKey of 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is GROAJAWIBNMHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-2-8(12)7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3.
What are the key properties of 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 317.32 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106093546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).