1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole

C22H27N5O4S2 — CID 644899

IUPAC1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1
InChIInChI=1S/C22H27N5O4S2/c28-32(29,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(30,31)26-15-11-18(12-16-26)27-22-10-3-2-9-21(22)23-24-27/h2-3,6-10,17-18H,1,4-5,11-16H2
InChIKeyCPMQRJPTTLKPAK-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.63
Rot. Bonds5

About 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole

1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole (PubChem CID 644899) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole
PubChem CID644899
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1
InChIInChI=1S/C22H27N5O4S2/c28-32(29,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(30,31)26-15-11-18(12-16-26)27-22-10-3-2-9-21(22)23-24-27/h2-3,6-10,17-18H,1,4-5,11-16H2
InChIKeyCPMQRJPTTLKPAK-UHFFFAOYSA-N
XLogP2.63
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
The IUPAC name of 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole (CID 644899) is 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
The canonical SMILES for 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole is O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1.
What is the InChIKey of 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
The InChIKey is CPMQRJPTTLKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c28-32(29,25-13-4-1-5-14-25)19-7-6-8-20(17-19)33(30,31)26-15-11-18(12-16-26)27-22-10-3-2-9-21(22)23-24-27/h2-3,6-10,17-18H,1,4-5,11-16H2.
What are the key properties of 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole?
1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole has a molecular weight of 489.62 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]benzotriazole is sourced from PubChem (CID 644899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).