4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide

C26H28ClFN2O4S — CID 46048435

IUPAC4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCOc1cc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1
InChIInChI=1S/C26H28ClFN2O4S/c1-33-24-15-19(16-25(17-24)34-2)18-29-13-11-23(12-14-29)30(22-7-5-21(28)6-8-22)35(31,32)26-9-3-20(27)4-10-26/h3-10,15-17,23H,11-14,18H2,1-2H3
InChIKeyILACJRJTSCKBHJ-UHFFFAOYSA-N
MW519.04 g/mol
LogP5.36
Rot. Bonds8

About 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide

4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 46048435) has the molecular formula C26H28ClFN2O4S and a molecular weight of 519.04 g/mol. Its IUPAC name is 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID46048435
Molecular FormulaC26H28ClFN2O4S
Molecular Weight519.04 g/mol
Exact Mass518.14
IUPAC Name4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCOc1cc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1
InChIInChI=1S/C26H28ClFN2O4S/c1-33-24-15-19(16-25(17-24)34-2)18-29-13-11-23(12-14-29)30(22-7-5-21(28)6-8-22)35(31,32)26-9-3-20(27)4-10-26/h3-10,15-17,23H,11-14,18H2,1-2H3
InChIKeyILACJRJTSCKBHJ-UHFFFAOYSA-N
XLogP5.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide (CID 46048435) is 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide is COc1cc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1.
What is the InChIKey of 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is ILACJRJTSCKBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4S/c1-33-24-15-19(16-25(17-24)34-2)18-29-13-11-23(12-14-29)30(22-7-5-21(28)6-8-22)35(31,32)26-9-3-20(27)4-10-26/h3-10,15-17,23H,11-14,18H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide?
4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 519.04 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 46048435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).