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

C11H13ClFN5O2S — CID 106283923

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1)c1ncn[nH]1
InChIInChI=1S/C11H13ClFN5O2S/c1-6(11-15-5-16-17-11)18-21(19,20)8-2-7(4-14)10(12)9(13)3-8/h2-3,5-6,18H,4,14H2,1H3,(H,15,16,17)
InChIKeySYYMWSFQTNESBY-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.10
Rot. Bonds5

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

3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106283923) 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-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106283923
Molecular FormulaC11H13ClFN5O2S
Molecular Weight333.78 g/mol
Exact Mass333.05
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1)c1ncn[nH]1
InChIInChI=1S/C11H13ClFN5O2S/c1-6(11-15-5-16-17-11)18-21(19,20)8-2-7(4-14)10(12)9(13)3-8/h2-3,5-6,18H,4,14H2,1H3,(H,15,16,17)
InChIKeySYYMWSFQTNESBY-UHFFFAOYSA-N
XLogP1.10
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224
3-(aminomethyl)-4-chloro-5-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028820
2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103270127
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283754
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
5-amino-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281132
4-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943283
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283858
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106283923) is 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1)c1ncn[nH]1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is SYYMWSFQTNESBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O2S/c1-6(11-15-5-16-17-11)18-21(19,20)8-2-7(4-14)10(12)9(13)3-8/h2-3,5-6,18H,4,14H2,1H3,(H,15,16,17).
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 333.78 g/mol, XLogP of 1.10, 5 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-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106283923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).