(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol

C22H28ClFN2O4S — CID 32972607

IUPAC(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
SMILESC[C@@H](OC[C@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClFN2O4S/c1-17(18-3-5-19(23)6-4-18)30-16-21(27)15-25-11-2-12-26(14-13-25)31(28,29)22-9-7-20(24)8-10-22/h3-10,17,21,27H,2,11-16H2,1H3/t17-,21-/m1/s1
InChIKeyJMOSPGAQEXNNLU-DYESRHJHSA-N
MW470.99 g/mol
LogP3.31
Rot. Bonds8

About (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol

(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 32972607) has the molecular formula C22H28ClFN2O4S and a molecular weight of 470.99 g/mol. Its IUPAC name is (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
PubChem CID32972607
Molecular FormulaC22H28ClFN2O4S
Molecular Weight470.99 g/mol
Exact Mass470.14
IUPAC Name(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
SMILESC[C@@H](OC[C@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClFN2O4S/c1-17(18-3-5-19(23)6-4-18)30-16-21(27)15-25-11-2-12-26(14-13-25)31(28,29)22-9-7-20(24)8-10-22/h3-10,17,21,27H,2,11-16H2,1H3/t17-,21-/m1/s1
InChIKeyJMOSPGAQEXNNLU-DYESRHJHSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 51727678
1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 134018579
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78782687
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
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1-propan-2-yloxy-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 78782762
1-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 55832725
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propan-2-ol
CID 166183844
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 46515456
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol (CID 32972607) is (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol is C[C@@H](OC[C@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is JMOSPGAQEXNNLU-DYESRHJHSA-N. The full InChI is InChI=1S/C22H28ClFN2O4S/c1-17(18-3-5-19(23)6-4-18)30-16-21(27)15-25-11-2-12-26(14-13-25)31(28,29)22-9-7-20(24)8-10-22/h3-10,17,21,27H,2,11-16H2,1H3/t17-,21-/m1/s1.
What are the key properties of (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 470.99 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 32972607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).