2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide

C15H17ClN6O3S — CID 75386931

IUPAC2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide
SMILESCC(C)(C)C(NS(=O)(=O)c1ccccc1Cl)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C15H17ClN6O3S/c1-15(2,3)11(14-19-13(21-25-14)12-17-8-18-20-12)22-26(23,24)10-7-5-4-6-9(10)16/h4-8,11,22H,1-3H3,(H,17,18,20)
InChIKeyXWLHYKCCVHYOHY-UHFFFAOYSA-N
MW396.86 g/mol
LogP2.57
Rot. Bonds5

About 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide

2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide (PubChem CID 75386931) has the molecular formula C15H17ClN6O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide
PubChem CID75386931
Molecular FormulaC15H17ClN6O3S
Molecular Weight396.86 g/mol
Exact Mass396.08
IUPAC Name2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide
SMILESCC(C)(C)C(NS(=O)(=O)c1ccccc1Cl)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C15H17ClN6O3S/c1-15(2,3)11(14-19-13(21-25-14)12-17-8-18-20-12)22-26(23,24)10-7-5-4-6-9(10)16/h4-8,11,22H,1-3H3,(H,17,18,20)
InChIKeyXWLHYKCCVHYOHY-UHFFFAOYSA-N
XLogP2.57
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide (CID 75386931) is 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide is CC(C)(C)C(NS(=O)(=O)c1ccccc1Cl)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide?
The InChIKey is XWLHYKCCVHYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3S/c1-15(2,3)11(14-19-13(21-25-14)12-17-8-18-20-12)22-26(23,24)10-7-5-4-6-9(10)16/h4-8,11,22H,1-3H3,(H,17,18,20).
What are the key properties of 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide?
2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide has a molecular weight of 396.86 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 75386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).