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

C11H13ClFN5O2S — CID 106093587

IUPAC3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2F)n1
InChIInChI=1S/C11H13ClFN5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-8(12)2-7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3
InChIKeyVVOIBOOTAKXQEJ-UHFFFAOYSA-N
MW333.78 g/mol
LogP0.54
Rot. Bonds5

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

3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106093587) has the molecular formula C11H13ClFN5O2S and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106093587
Molecular FormulaC11H13ClFN5O2S
Molecular Weight333.78 g/mol
Exact Mass333.05
IUPAC Name3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2F)n1
InChIInChI=1S/C11H13ClFN5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-8(12)2-7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3
InChIKeyVVOIBOOTAKXQEJ-UHFFFAOYSA-N
XLogP0.54
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106093587) is 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2F)n1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is VVOIBOOTAKXQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O2S/c1-18-6-15-10(17-18)5-16-21(19,20)9-3-8(12)2-7(4-14)11(9)13/h2-3,6,16H,4-5,14H2,1H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 333.78 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106093587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).