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

C25H31NO5S — CID 67276770

IUPAC(2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1O[C@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@@H](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/t17-,24+/m1/s1
InChIKeyNCWCOECPJGISBA-OSPHWJPCSA-N
MW457.59 g/mol
LogP4.39
Rot. Bonds5

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

(2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 67276770) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name(2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID67276770
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name(2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1O[C@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@@H](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/t17-,24+/m1/s1
InChIKeyNCWCOECPJGISBA-OSPHWJPCSA-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

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

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Related Compounds

2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 68710362
(2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396723
1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperidin-4-one
CID 66784665
4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 143692391
[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 11441745
2,6-dimethoxy-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 99970957
4-(2-methoxyphenoxy)-1-piperidin-3-ylpiperidine
CID 56713457
4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 59651877
1-cyclobutyl-4-(4-nitrophenoxy)piperidine;oxolane
CID 161101282
6-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4,5-dihydro-2H-pyridin-3-one
CID 58522853
(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 68725340
4-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-1-propan-2-ylpyridin-2-one
CID 11710659

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 67276770) is (2R,3R)-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 (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1O[C@H](c1ccc(OC3CCN(C4CCC4)CC3)cc1)[C@@H](C)S2(=O)=O.
What is the InChIKey of (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is NCWCOECPJGISBA-OSPHWJPCSA-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/t17-,24+/m1/s1.
What are the key properties of (2R,3R)-2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
(2R,3R)-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 (2R,3R)-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 67276770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).