(2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone

C26H33N5O3S — CID 645578

IUPAC(2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C(C)CCCC3C)cc2)CC1
InChIInChI=1S/C26H33N5O3S/c1-18-7-12-25-24(17-18)27-28-31(25)22-13-15-29(16-14-22)35(33,34)23-10-8-21(9-11-23)26(32)30-19(2)5-4-6-20(30)3/h7-12,17,19-20,22H,4-6,13-16H2,1-3H3
InChIKeyOMXQUJNOBTYZLM-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.17
Rot. Bonds4

About (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone

(2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone (PubChem CID 645578) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name(2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
PubChem CID645578
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name(2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C(C)CCCC3C)cc2)CC1
InChIInChI=1S/C26H33N5O3S/c1-18-7-12-25-24(17-18)27-28-31(25)22-13-15-29(16-14-22)35(33,34)23-10-8-21(9-11-23)26(32)30-19(2)5-4-6-20(30)3/h7-12,17,19-20,22H,4-6,13-16H2,1-3H3
InChIKeyOMXQUJNOBTYZLM-UHFFFAOYSA-N
XLogP4.17
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
The IUPAC name of (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone (CID 645578) is (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone.
What is the SMILES notation for (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
The canonical SMILES for (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone is Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C(C)CCCC3C)cc2)CC1.
What is the InChIKey of (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
The InChIKey is OMXQUJNOBTYZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-18-7-12-25-24(17-18)27-28-31(25)22-13-15-29(16-14-22)35(33,34)23-10-8-21(9-11-23)26(32)30-19(2)5-4-6-20(30)3/h7-12,17,19-20,22H,4-6,13-16H2,1-3H3.
What are the key properties of (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
(2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone has a molecular weight of 495.65 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpiperidin-1-yl)-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 645578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).