3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C13H19N5O2S — CID 63330176

IUPAC3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(N)c1cccc(S(=O)(=O)NCCc2nncn2C)c1
InChIInChI=1S/C13H19N5O2S/c1-10(14)11-4-3-5-12(8-11)21(19,20)16-7-6-13-17-15-9-18(13)2/h3-5,8-10,16H,6-7,14H2,1-2H3
InChIKeyNPSPLMZGCXYYHD-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.36
Rot. Bonds6

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

3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 63330176) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID63330176
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(N)c1cccc(S(=O)(=O)NCCc2nncn2C)c1
InChIInChI=1S/C13H19N5O2S/c1-10(14)11-4-3-5-12(8-11)21(19,20)16-7-6-13-17-15-9-18(13)2/h3-5,8-10,16H,6-7,14H2,1-2H3
InChIKeyNPSPLMZGCXYYHD-UHFFFAOYSA-N
XLogP0.36
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-(1-aminoethyl)-N-octylbenzenesulfonamide
CID 115569030
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332713
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-(1-aminoethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83143695
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074
4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
CID 127266249

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 63330176) is 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CC(N)c1cccc(S(=O)(=O)NCCc2nncn2C)c1.
What is the InChIKey of 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is NPSPLMZGCXYYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-10(14)11-4-3-5-12(8-11)21(19,20)16-7-6-13-17-15-9-18(13)2/h3-5,8-10,16H,6-7,14H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63330176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).