3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C11H13ClFN5O2S — CID 106068077

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCc2ncn[nH]2)cc(F)c1Cl
InChIInChI=1S/C11H13ClFN5O2S/c12-11-7(5-14)3-8(4-9(11)13)21(19,20)17-2-1-10-15-6-16-18-10/h3-4,6,17H,1-2,5,14H2,(H,15,16,18)
InChIKeyYGTXENNEJVIYCS-UHFFFAOYSA-N
MW333.78 g/mol
LogP0.58
Rot. Bonds6

About 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106068077) has the molecular formula C11H13ClFN5O2S and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106068077
Molecular FormulaC11H13ClFN5O2S
Molecular Weight333.78 g/mol
Exact Mass333.05
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCc2ncn[nH]2)cc(F)c1Cl
InChIInChI=1S/C11H13ClFN5O2S/c12-11-7(5-14)3-8(4-9(11)13)21(19,20)17-2-1-10-15-6-16-18-10/h3-4,6,17H,1-2,5,14H2,(H,15,16,18)
InChIKeyYGTXENNEJVIYCS-UHFFFAOYSA-N
XLogP0.58
TPSA113.76 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 ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106068077) is 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is NCc1cc(S(=O)(=O)NCCc2ncn[nH]2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is YGTXENNEJVIYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O2S/c12-11-7(5-14)3-8(4-9(11)13)21(19,20)17-2-1-10-15-6-16-18-10/h3-4,6,17H,1-2,5,14H2,(H,15,16,18).
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 333.78 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106068077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).