1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C26H34Cl2N2O6S — CID 4599450

IUPAC1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESO=S(=O)(c1ccc(OCC(O)CN2CCCC2)c(Cl)c1)c1ccc(OCC(O)CN2CCCC2)c(Cl)c1
InChIInChI=1S/C26H34Cl2N2O6S/c27-23-13-21(5-7-25(23)35-17-19(31)15-29-9-1-2-10-29)37(33,34)22-6-8-26(24(28)14-22)36-18-20(32)16-30-11-3-4-12-30/h5-8,13-14,19-20,31-32H,1-4,9-12,15-18H2
InChIKeyOBMPSPOYMXVKIW-UHFFFAOYSA-N
MW573.54 g/mol
LogP3.50
Rot. Bonds12

About 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 4599450) has the molecular formula C26H34Cl2N2O6S and a molecular weight of 573.54 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID4599450
Molecular FormulaC26H34Cl2N2O6S
Molecular Weight573.54 g/mol
Exact Mass572.15
IUPAC Name1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESO=S(=O)(c1ccc(OCC(O)CN2CCCC2)c(Cl)c1)c1ccc(OCC(O)CN2CCCC2)c(Cl)c1
InChIInChI=1S/C26H34Cl2N2O6S/c27-23-13-21(5-7-25(23)35-17-19(31)15-29-9-1-2-10-29)37(33,34)22-6-8-26(24(28)14-22)36-18-20(32)16-30-11-3-4-12-30/h5-8,13-14,19-20,31-32H,1-4,9-12,15-18H2
InChIKeyOBMPSPOYMXVKIW-UHFFFAOYSA-N
XLogP3.50
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 98387923
(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 98387924
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
(2S)-1-(2,4-dichlorophenoxy)-3-[(3R)-3-methylpiperidin-1-yl]propan-2-ol
CID 6560044
1-(2-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364467
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 124670195
1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2914509

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 4599450) is 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is O=S(=O)(c1ccc(OCC(O)CN2CCCC2)c(Cl)c1)c1ccc(OCC(O)CN2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is OBMPSPOYMXVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O6S/c27-23-13-21(5-7-25(23)35-17-19(31)15-29-9-1-2-10-29)37(33,34)22-6-8-26(24(28)14-22)36-18-20(32)16-30-11-3-4-12-30/h5-8,13-14,19-20,31-32H,1-4,9-12,15-18H2.
What are the key properties of 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 573.54 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 4599450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).