2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide

C14H13Cl2N5O2S — CID 91813930

IUPAC2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1cnc2ncnn2c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2N5O2S/c15-11-4-1-5-12(16)13(11)24(22,23)20-6-2-3-10-7-17-14-18-9-19-21(14)8-10/h1,4-5,7-9,20H,2-3,6H2
InChIKeyRGUWEYFYABAGHA-UHFFFAOYSA-N
MW386.26 g/mol
LogP2.34
Rot. Bonds6

About 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide

2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide (PubChem CID 91813930) has the molecular formula C14H13Cl2N5O2S and a molecular weight of 386.26 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
PubChem CID91813930
Molecular FormulaC14H13Cl2N5O2S
Molecular Weight386.26 g/mol
Exact Mass385.02
IUPAC Name2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1cnc2ncnn2c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2N5O2S/c15-11-4-1-5-12(16)13(11)24(22,23)20-6-2-3-10-7-17-14-18-9-19-21(14)8-10/h1,4-5,7-9,20H,2-3,6H2
InChIKeyRGUWEYFYABAGHA-UHFFFAOYSA-N
XLogP2.34
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91813926
methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate
CID 91813933
3-methyl-2-oxo-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3-benzoxazole-5-sulfonamide
CID 91813929
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-ol
CID 15578993
4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 91813872
4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 91813795
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 84772253
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
N-[2-(4-aminophenyl)ethyl]-2,6-dichlorobenzenesulfonamide
CID 63237501
5-fluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1-benzothiophene-2-carboxamide
CID 91813859
3-methyl-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 73168309

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide (CID 91813930) is 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCc1cnc2ncnn2c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
The InChIKey is RGUWEYFYABAGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O2S/c15-11-4-1-5-12(16)13(11)24(22,23)20-6-2-3-10-7-17-14-18-9-19-21(14)8-10/h1,4-5,7-9,20H,2-3,6H2.
What are the key properties of 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide?
2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide has a molecular weight of 386.26 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 91813930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).