1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol

C15H18ClNO4S — CID 126822190

IUPAC1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol
SMILESC#CC1(O)CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1
InChIInChI=1S/C15H18ClNO4S/c1-4-15(18)5-7-17(8-6-15)22(19,20)14-10-12(16)13(21-3)9-11(14)2/h1,9-10,18H,5-8H2,2-3H3
InChIKeyIMRVNECHWUIQJH-UHFFFAOYSA-N
MW343.83 g/mol
LogP1.81
Rot. Bonds3

About 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol

1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol (PubChem CID 126822190) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol.

Molecular Properties

Compound Name1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol
PubChem CID126822190
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol
SMILESC#CC1(O)CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1
InChIInChI=1S/C15H18ClNO4S/c1-4-15(18)5-7-17(8-6-15)22(19,20)14-10-12(16)13(21-3)9-11(14)2/h1,9-10,18H,5-8H2,2-3H3
InChIKeyIMRVNECHWUIQJH-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
CID 128977221
1-(5-Chloro-4-methoxy-2-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 132384181
1-(3-Chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 139009020
[1-(3-Chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanol
CID 28345435
[1-(3-Chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589636
2-[1-(3-Chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62357301
1-(3-Chloro-4-methoxyphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103189
1-(5-Chloro-4-methoxy-2-methylphenyl)sulfonylpiperazine
CID 95501511
1-(3-Chloro-4-methoxyphenyl)sulfonyl-4-methylazepan-4-ol
CID 107407023
N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
CID 110757927
1-(5-Chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine
CID 110757930
1-(5-Chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol?
The IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol (CID 126822190) is 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol.
What is the SMILES notation for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol?
The canonical SMILES for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol is C#CC1(O)CCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1.
What is the InChIKey of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol?
The InChIKey is IMRVNECHWUIQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-4-15(18)5-7-17(8-6-15)22(19,20)14-10-12(16)13(21-3)9-11(14)2/h1,9-10,18H,5-8H2,2-3H3.
What are the key properties of 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol?
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol has a molecular weight of 343.83 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-ethynylpiperidin-4-ol is sourced from PubChem (CID 126822190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).