1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol

C19H21ClFNO4S — CID 139009020

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)cc1Cl
InChIInChI=1S/C19H21ClFNO4S/c1-26-18-7-6-15(12-16(18)20)27(24,25)22-10-8-19(23,9-11-22)13-14-4-2-3-5-17(14)21/h2-7,12,23H,8-11,13H2,1H3
InChIKeyIPTMKVRVKHYFNV-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.25
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol (PubChem CID 139009020) has the molecular formula C19H21ClFNO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol
PubChem CID139009020
Molecular FormulaC19H21ClFNO4S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)cc1Cl
InChIInChI=1S/C19H21ClFNO4S/c1-26-18-7-6-15(12-16(18)20)27(24,25)22-10-8-19(23,9-11-22)13-14-4-2-3-5-17(14)21/h2-7,12,23H,8-11,13H2,1H3
InChIKeyIPTMKVRVKHYFNV-UHFFFAOYSA-N
XLogP3.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol (CID 139009020) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol is COc1ccc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol?
The InChIKey is IPTMKVRVKHYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S/c1-26-18-7-6-15(12-16(18)20)27(24,25)22-10-8-19(23,9-11-22)13-14-4-2-3-5-17(14)21/h2-7,12,23H,8-11,13H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol?
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol has a molecular weight of 413.90 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 139009020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).