1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine

C18H24N4O3S — CID 99836947

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine
SMILESCC1(C)Cc2cccc(S(=O)(=O)N3CCC(Cn4ccnn4)CC3)c2O1
InChIInChI=1S/C18H24N4O3S/c1-18(2)12-15-4-3-5-16(17(15)25-18)26(23,24)22-9-6-14(7-10-22)13-21-11-8-19-20-21/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3
InChIKeyMRCHFLCDJSAOJM-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.09
Rot. Bonds4

About 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine

1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine (PubChem CID 99836947) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine
PubChem CID99836947
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine
SMILESCC1(C)Cc2cccc(S(=O)(=O)N3CCC(Cn4ccnn4)CC3)c2O1
InChIInChI=1S/C18H24N4O3S/c1-18(2)12-15-4-3-5-16(17(15)25-18)26(23,24)22-9-6-14(7-10-22)13-21-11-8-19-20-21/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3
InChIKeyMRCHFLCDJSAOJM-UHFFFAOYSA-N
XLogP2.09
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine (CID 99836947) is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine is CC1(C)Cc2cccc(S(=O)(=O)N3CCC(Cn4ccnn4)CC3)c2O1.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine?
The InChIKey is MRCHFLCDJSAOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2)12-15-4-3-5-16(17(15)25-18)26(23,24)22-9-6-14(7-10-22)13-21-11-8-19-20-21/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3.
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine?
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine has a molecular weight of 376.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 99836947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).