1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol

C18H20ClNO3S2 — CID 4202821

IUPAC1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol
SMILESO=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClNO3S2/c19-15-6-8-16(9-7-15)24-14-18(21)10-12-20(13-11-18)25(22,23)17-4-2-1-3-5-17/h1-9,21H,10-14H2
InChIKeyMGCRKOYPGOEUKI-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.65
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol

1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol (PubChem CID 4202821) has the molecular formula C18H20ClNO3S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol
PubChem CID4202821
Molecular FormulaC18H20ClNO3S2
Molecular Weight397.95 g/mol
Exact Mass397.06
IUPAC Name1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol
SMILESO=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClNO3S2/c19-15-6-8-16(9-7-15)24-14-18(21)10-12-20(13-11-18)25(22,23)17-4-2-1-3-5-17/h1-9,21H,10-14H2
InChIKeyMGCRKOYPGOEUKI-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol (CID 4202821) is 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol is O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol?
The InChIKey is MGCRKOYPGOEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S2/c19-15-6-8-16(9-7-15)24-14-18(21)10-12-20(13-11-18)25(22,23)17-4-2-1-3-5-17/h1-9,21H,10-14H2.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol?
1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol has a molecular weight of 397.95 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-chlorophenyl)sulfanylmethyl]piperidin-4-ol is sourced from PubChem (CID 4202821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).