5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole

C21H26ClN3O2S — CID 21059120

IUPAC5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c(C(C)C)c1
InChIInChI=1S/C21H26ClN3O2S/c1-12(2)15-9-17(13(3)4)21(18(10-15)14(5)6)28(26,27)25-20-8-7-16(22)11-19(20)23-24-25/h7-14H,1-6H3
InChIKeyPAHUCAXVMUAZTQ-UHFFFAOYSA-N
MW419.98 g/mol
LogP5.69
Rot. Bonds5

About 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole

5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole (PubChem CID 21059120) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole.

Molecular Properties

Compound Name5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole
PubChem CID21059120
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c(C(C)C)c1
InChIInChI=1S/C21H26ClN3O2S/c1-12(2)15-9-17(13(3)4)21(18(10-15)14(5)6)28(26,27)25-20-8-7-16(22)11-19(20)23-24-25/h7-14H,1-6H3
InChIKeyPAHUCAXVMUAZTQ-UHFFFAOYSA-N
XLogP5.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole?
The IUPAC name of 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole (CID 21059120) is 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole.
What is the SMILES notation for 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole?
The canonical SMILES for 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c(C(C)C)c1.
What is the InChIKey of 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole?
The InChIKey is PAHUCAXVMUAZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-12(2)15-9-17(13(3)4)21(18(10-15)14(5)6)28(26,27)25-20-8-7-16(22)11-19(20)23-24-25/h7-14H,1-6H3.
What are the key properties of 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole?
5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole has a molecular weight of 419.98 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzotriazole is sourced from PubChem (CID 21059120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).