2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C25H31NO5S — CID 45271713

IUPAC2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1OC(c1ccc(OC3CCN(C4CCC4)CC3)cc1)C(C)S2(=O)=O
InChIInChI=1S/C25H31NO5S/c1-17-24(31-25-22(29-2)7-4-8-23(25)32(17,27)28)18-9-11-20(12-10-18)30-21-13-15-26(16-14-21)19-5-3-6-19/h4,7-12,17,19,21,24H,3,5-6,13-16H2,1-2H3
InChIKeyNCWCOECPJGISBA-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 45271713) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID45271713
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1OC(c1ccc(OC3CCN(C4CCC4)CC3)cc1)C(C)S2(=O)=O
InChIInChI=1S/C25H31NO5S/c1-17-24(31-25-22(29-2)7-4-8-23(25)32(17,27)28)18-9-11-20(12-10-18)30-21-13-15-26(16-14-21)19-5-3-6-19/h4,7-12,17,19,21,24H,3,5-6,13-16H2,1-2H3
InChIKeyNCWCOECPJGISBA-UHFFFAOYSA-N
XLogP4.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 45271713) is 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1OC(c1ccc(OC3CCN(C4CCC4)CC3)cc1)C(C)S2(=O)=O.
What is the InChIKey of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is NCWCOECPJGISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-17-24(31-25-22(29-2)7-4-8-23(25)32(17,27)28)18-9-11-20(12-10-18)30-21-13-15-26(16-14-21)19-5-3-6-19/h4,7-12,17,19,21,24H,3,5-6,13-16H2,1-2H3.
What are the key properties of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 457.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 45271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).