N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide

C23H29FN2O5S2 — CID 3189887

IUPACN-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)cc1)N1CCCCC1
InChIInChI=1S/C23H29FN2O5S2/c24-20-8-6-19(7-9-20)17-26(18-21-5-4-16-31-21)33(29,30)23-12-10-22(11-13-23)32(27,28)25-14-2-1-3-15-25/h6-13,21H,1-5,14-18H2
InChIKeySTYUPIWEZQFFIF-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.37
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide

N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 3189887) has the molecular formula C23H29FN2O5S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
PubChem CID3189887
Molecular FormulaC23H29FN2O5S2
Molecular Weight496.63 g/mol
Exact Mass496.15
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)cc1)N1CCCCC1
InChIInChI=1S/C23H29FN2O5S2/c24-20-8-6-19(7-9-20)17-26(18-21-5-4-16-31-21)33(29,30)23-12-10-22(11-13-23)32(27,28)25-14-2-1-3-15-25/h6-13,21H,1-5,14-18H2
InChIKeySTYUPIWEZQFFIF-UHFFFAOYSA-N
XLogP3.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide (CID 3189887) is N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide is O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)cc1)N1CCCCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is STYUPIWEZQFFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S2/c24-20-8-6-19(7-9-20)17-26(18-21-5-4-16-31-21)33(29,30)23-12-10-22(11-13-23)32(27,28)25-14-2-1-3-15-25/h6-13,21H,1-5,14-18H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 496.63 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 3189887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).