4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine

C25H40N2O3S — CID 146627951

IUPAC4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine
SMILESCc1c(C)c(S(=O)(=O)N2CCC(CN3CCC(C)CC3)CC2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C25H40N2O3S/c1-17-7-11-26(12-8-17)16-21-9-13-27(14-10-21)31(28,29)24-19(3)18(2)23-22(20(24)4)15-25(5,6)30-23/h17,21H,7-16H2,1-6H3
InChIKeyKBUSXIRCIBPZKQ-UHFFFAOYSA-N
MW448.67 g/mol
LogP4.46
Rot. Bonds4

About 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine

4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine (PubChem CID 146627951) has the molecular formula C25H40N2O3S and a molecular weight of 448.67 g/mol. Its IUPAC name is 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine
PubChem CID146627951
Molecular FormulaC25H40N2O3S
Molecular Weight448.67 g/mol
Exact Mass448.28
IUPAC Name4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine
SMILESCc1c(C)c(S(=O)(=O)N2CCC(CN3CCC(C)CC3)CC2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C25H40N2O3S/c1-17-7-11-26(12-8-17)16-21-9-13-27(14-10-21)31(28,29)24-19(3)18(2)23-22(20(24)4)15-25(5,6)30-23/h17,21H,7-16H2,1-6H3
InChIKeyKBUSXIRCIBPZKQ-UHFFFAOYSA-N
XLogP4.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine?
The IUPAC name of 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine (CID 146627951) is 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine.
What is the SMILES notation for 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine?
The canonical SMILES for 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine is Cc1c(C)c(S(=O)(=O)N2CCC(CN3CCC(C)CC3)CC2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine?
The InChIKey is KBUSXIRCIBPZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3S/c1-17-7-11-26(12-8-17)16-21-9-13-27(14-10-21)31(28,29)24-19(3)18(2)23-22(20(24)4)15-25(5,6)30-23/h17,21H,7-16H2,1-6H3.
What are the key properties of 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine?
4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine has a molecular weight of 448.67 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]methyl]piperidine is sourced from PubChem (CID 146627951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).