1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol

C32H48N2O6S — CID 19133379

IUPAC1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol
SMILESCC1CCCCC1NCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)CNC3CCCCC3C)cc2)cc1
InChIInChI=1S/C32H48N2O6S/c1-23-7-3-5-9-31(23)33-19-25(35)21-39-27-11-15-29(16-12-27)41(37,38)30-17-13-28(14-18-30)40-22-26(36)20-34-32-10-6-4-8-24(32)2/h11-18,23-26,31-36H,3-10,19-22H2,1-2H3
InChIKeyAKDOMNOQBLSEGU-UHFFFAOYSA-N
MW588.81 g/mol
LogP4.34
Rot. Bonds14

About 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol

1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol (PubChem CID 19133379) has the molecular formula C32H48N2O6S and a molecular weight of 588.81 g/mol. Its IUPAC name is 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol
PubChem CID19133379
Molecular FormulaC32H48N2O6S
Molecular Weight588.81 g/mol
Exact Mass588.32
IUPAC Name1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol
SMILESCC1CCCCC1NCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)CNC3CCCCC3C)cc2)cc1
InChIInChI=1S/C32H48N2O6S/c1-23-7-3-5-9-31(23)33-19-25(35)21-39-27-11-15-29(16-12-27)41(37,38)30-17-13-28(14-18-30)40-22-26(36)20-34-32-10-6-4-8-24(32)2/h11-18,23-26,31-36H,3-10,19-22H2,1-2H3
InChIKeyAKDOMNOQBLSEGU-UHFFFAOYSA-N
XLogP4.34
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.81
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol with MolForge

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Related Compounds

1-(4-bromophenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632582
(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 92520942
1-(3-methoxyphenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632231
1-(3,5-dimethylphenoxy)-3-[(2-methylcyclopentyl)amino]propan-2-ol
CID 63278408
1-(2,6-dimethylphenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632624
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-[(2-methylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 62397928
1-[(2,4-dimethylcyclohexyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 63995480
1-ethoxy-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 63933567
ethyl 5-[(2R)-2-hydroxy-3-[[(1S,2R)-2-methylcyclohexyl]amino]propoxy]-1,2-dimethylindole-3-carboxylate
CID 124767364
1-[(2-methoxycyclopentyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 62088573
1-[(2-methylcyclohexyl)amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60897023

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol?
The IUPAC name of 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol (CID 19133379) is 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol?
The canonical SMILES for 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol is CC1CCCCC1NCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)CNC3CCCCC3C)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol?
The InChIKey is AKDOMNOQBLSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O6S/c1-23-7-3-5-9-31(23)33-19-25(35)21-39-27-11-15-29(16-12-27)41(37,38)30-17-13-28(14-18-30)40-22-26(36)20-34-32-10-6-4-8-24(32)2/h11-18,23-26,31-36H,3-10,19-22H2,1-2H3.
What are the key properties of 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol?
1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol has a molecular weight of 588.81 g/mol, XLogP of 4.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-hydroxy-3-[(2-methylcyclohexyl)amino]propoxy]phenyl]sulfonylphenoxy]-3-[(2-methylcyclohexyl)amino]propan-2-ol is sourced from PubChem (CID 19133379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).