4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C11H13ClFN5O2S — CID 106013484

IUPAC4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)cc(F)c1Cl
InChIInChI=1S/C11H13ClFN5O2S/c1-14-4-7-2-8(3-9(13)11(7)12)21(19,20)17-5-10-15-6-16-18-10/h2-3,6,14,17H,4-5H2,1H3,(H,15,16,18)
InChIKeyRBILDOGHTIYUHM-UHFFFAOYSA-N
MW333.78 g/mol
LogP0.80
Rot. Bonds6

About 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106013484) has the molecular formula C11H13ClFN5O2S and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106013484
Molecular FormulaC11H13ClFN5O2S
Molecular Weight333.78 g/mol
Exact Mass333.05
IUPAC Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)cc(F)c1Cl
InChIInChI=1S/C11H13ClFN5O2S/c1-14-4-7-2-8(3-9(13)11(7)12)21(19,20)17-5-10-15-6-16-18-10/h2-3,6,14,17H,4-5H2,1H3,(H,15,16,18)
InChIKeyRBILDOGHTIYUHM-UHFFFAOYSA-N
XLogP0.80
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106013484) is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCc2ncn[nH]2)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is RBILDOGHTIYUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O2S/c1-14-4-7-2-8(3-9(13)11(7)12)21(19,20)17-5-10-15-6-16-18-10/h2-3,6,14,17H,4-5H2,1H3,(H,15,16,18).
What are the key properties of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 333.78 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106013484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).