2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol

C21H25Cl2NO3S — CID 58344260

IUPAC2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol
SMILESCC(CO)C1CCC(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2NO3S/c1-14(12-25)16-4-2-15(3-5-16)13-28(26,27)19-8-6-17(7-9-19)21-20(23)10-18(22)11-24-21/h6-11,14-16,25H,2-5,12-13H2,1H3
InChIKeyWADNINDQBOTVFT-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.26
Rot. Bonds6

About 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol

2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol (PubChem CID 58344260) has the molecular formula C21H25Cl2NO3S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol
PubChem CID58344260
Molecular FormulaC21H25Cl2NO3S
Molecular Weight442.41 g/mol
Exact Mass441.09
IUPAC Name2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol
SMILESCC(CO)C1CCC(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2NO3S/c1-14(12-25)16-4-2-15(3-5-16)13-28(26,27)19-8-6-17(7-9-19)21-20(23)10-18(22)11-24-21/h6-11,14-16,25H,2-5,12-13H2,1H3
InChIKeyWADNINDQBOTVFT-UHFFFAOYSA-N
XLogP5.26
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol?
The IUPAC name of 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol (CID 58344260) is 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol.
What is the SMILES notation for 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol?
The canonical SMILES for 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol is CC(CO)C1CCC(CS(=O)(=O)c2ccc(-c3ncc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol?
The InChIKey is WADNINDQBOTVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3S/c1-14(12-25)16-4-2-15(3-5-16)13-28(26,27)19-8-6-17(7-9-19)21-20(23)10-18(22)11-24-21/h6-11,14-16,25H,2-5,12-13H2,1H3.
What are the key properties of 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol?
2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol has a molecular weight of 442.41 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]cyclohexyl]propan-1-ol is sourced from PubChem (CID 58344260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).