N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide

C24H33ClFN5O2S — CID 11853954

IUPACN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H33ClFN5O2S/c1-3-21-17-30(24-23(25)14-20(15-27-24)28-34(2,32)33)12-13-31(21)22-8-10-29(11-9-22)16-18-4-6-19(26)7-5-18/h4-7,14-15,21-22,28H,3,8-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyPAHBCRMGTOSEHA-NRFANRHFSA-N
MW510.08 g/mol
LogP3.81
Rot. Bonds7

About N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide

N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 11853954) has the molecular formula C24H33ClFN5O2S and a molecular weight of 510.08 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
PubChem CID11853954
Molecular FormulaC24H33ClFN5O2S
Molecular Weight510.08 g/mol
Exact Mass509.20
IUPAC NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H33ClFN5O2S/c1-3-21-17-30(24-23(25)14-20(15-27-24)28-34(2,32)33)12-13-31(21)22-8-10-29(11-9-22)16-18-4-6-19(26)7-5-18/h4-7,14-15,21-22,28H,3,8-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyPAHBCRMGTOSEHA-NRFANRHFSA-N
XLogP3.81
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide (CID 11853954) is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide is CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is PAHBCRMGTOSEHA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33ClFN5O2S/c1-3-21-17-30(24-23(25)14-20(15-27-24)28-34(2,32)33)12-13-31(21)22-8-10-29(11-9-22)16-18-4-6-19(26)7-5-18/h4-7,14-15,21-22,28H,3,8-13,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide?
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 510.08 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 11853954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).