(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol

C36H41ClN2O11S — CID 155375232

IUPAC(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
SMILESCc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H41ClN2O11S/c1-21-24(4-3-5-27(21)23-6-7-31-34(12-23)48-9-8-47-31)20-50-33-13-32(49-19-22-10-26(16-38-14-22)51(2,45)46)25(11-28(33)37)15-39-17-29(41)35(43)36(44)30(42)18-40/h3-7,10-14,16,29-30,35-36,39-44H,8-9,15,17-20H2,1-2H3/t29-,30+,35+,36+/m0/s1
InChIKeyXADXAHFFINYAQM-KRIQBNCVSA-N
MW745.25 g/mol
LogP2.57
Rot. Bonds16

About (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 155375232) has the molecular formula C36H41ClN2O11S and a molecular weight of 745.25 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
PubChem CID155375232
Molecular FormulaC36H41ClN2O11S
Molecular Weight745.25 g/mol
Exact Mass744.21
IUPAC Name(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
SMILESCc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H41ClN2O11S/c1-21-24(4-3-5-27(21)23-6-7-31-34(12-23)48-9-8-47-31)20-50-33-13-32(49-19-22-10-26(16-38-14-22)51(2,45)46)25(11-28(33)37)15-39-17-29(41)35(43)36(44)30(42)18-40/h3-7,10-14,16,29-30,35-36,39-44H,8-9,15,17-20H2,1-2H3/t29-,30+,35+,36+/m0/s1
InChIKeyXADXAHFFINYAQM-KRIQBNCVSA-N
XLogP2.57
TPSA197.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.25
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 175081444
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 155375230
4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 155375258
2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid
CID 166471319
5-[[2-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 118434914
2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde
CID 129046264
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(3-hydroxypropoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471356
3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile
CID 155367619
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid
CID 166471430
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide
CID 144947302
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid
CID 155375122
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid
CID 144947301

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol (CID 155375232) is (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol is Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?
The InChIKey is XADXAHFFINYAQM-KRIQBNCVSA-N. The full InChI is InChI=1S/C36H41ClN2O11S/c1-21-24(4-3-5-27(21)23-6-7-31-34(12-23)48-9-8-47-31)20-50-33-13-32(49-19-22-10-26(16-38-14-22)51(2,45)46)25(11-28(33)37)15-39-17-29(41)35(43)36(44)30(42)18-40/h3-7,10-14,16,29-30,35-36,39-44H,8-9,15,17-20H2,1-2H3/t29-,30+,35+,36+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 745.25 g/mol, XLogP of 2.57, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 155375232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).