3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide

C19H21BrClFN2O3S — CID 55902502

IUPAC3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21BrClFN2O3S/c1-27-19-17(20)10-14(21)11-18(19)28(25,26)23-16-6-8-24(9-7-16)12-13-2-4-15(22)5-3-13/h2-5,10-11,16,23H,6-9,12H2,1H3
InChIKeyUXAYIDCZJFMBDC-UHFFFAOYSA-N
MW491.81 g/mol
LogP4.19
Rot. Bonds6

About 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide

3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide (PubChem CID 55902502) has the molecular formula C19H21BrClFN2O3S and a molecular weight of 491.81 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide
PubChem CID55902502
Molecular FormulaC19H21BrClFN2O3S
Molecular Weight491.81 g/mol
Exact Mass490.01
IUPAC Name3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21BrClFN2O3S/c1-27-19-17(20)10-14(21)11-18(19)28(25,26)23-16-6-8-24(9-7-16)12-13-2-4-15(22)5-3-13/h2-5,10-11,16,23H,6-9,12H2,1H3
InChIKeyUXAYIDCZJFMBDC-UHFFFAOYSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide (CID 55902502) is 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide?
The InChIKey is UXAYIDCZJFMBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClFN2O3S/c1-27-19-17(20)10-14(21)11-18(19)28(25,26)23-16-6-8-24(9-7-16)12-13-2-4-15(22)5-3-13/h2-5,10-11,16,23H,6-9,12H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide?
3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide has a molecular weight of 491.81 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 55902502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).