N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide

C23H28FN5O2S — CID 42165458

IUPACN-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)c1
InChIInChI=1S/C23H28FN5O2S/c1-2-32(30,31)27-21-6-4-7-22(14-21)28-11-9-20(10-12-28)25-15-18-16-26-29(17-18)23-8-3-5-19(24)13-23/h3-8,13-14,16-17,20,25,27H,2,9-12,15H2,1H3
InChIKeyFDGMUCRXFOOZBE-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.53
Rot. Bonds8

About N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide

N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 42165458) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
PubChem CID42165458
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC NameN-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)c1
InChIInChI=1S/C23H28FN5O2S/c1-2-32(30,31)27-21-6-4-7-22(14-21)28-11-9-20(10-12-28)25-15-18-16-26-29(17-18)23-8-3-5-19(24)13-23/h3-8,13-14,16-17,20,25,27H,2,9-12,15H2,1H3
InChIKeyFDGMUCRXFOOZBE-UHFFFAOYSA-N
XLogP3.53
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide (CID 42165458) is N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)c1.
What is the InChIKey of N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is FDGMUCRXFOOZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-2-32(30,31)27-21-6-4-7-22(14-21)28-11-9-20(10-12-28)25-15-18-16-26-29(17-18)23-8-3-5-19(24)13-23/h3-8,13-14,16-17,20,25,27H,2,9-12,15H2,1H3.
What are the key properties of N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide?
N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 457.58 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 42165458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).