N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide

C25H36ClN5O2S — CID 143279979

IUPACN-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide
SMILESCCC1CN(c2ncc(NS(C)(=O)=O)cc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H36ClN5O2S/c1-4-23-18-30(25-19(2)15-22(16-27-25)28-34(3,32)33)13-14-31(23)24-9-11-29(12-10-24)17-20-5-7-21(26)8-6-20/h5-8,15-16,23-24,28H,4,9-14,17-18H2,1-3H3
InChIKeyPLIRXECLCCECFP-UHFFFAOYSA-N
MW506.12 g/mol
LogP3.98
Rot. Bonds7

About N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide

N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide (PubChem CID 143279979) has the molecular formula C25H36ClN5O2S and a molecular weight of 506.12 g/mol. Its IUPAC name is N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide
PubChem CID143279979
Molecular FormulaC25H36ClN5O2S
Molecular Weight506.12 g/mol
Exact Mass505.23
IUPAC NameN-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide
SMILESCCC1CN(c2ncc(NS(C)(=O)=O)cc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H36ClN5O2S/c1-4-23-18-30(25-19(2)15-22(16-27-25)28-34(3,32)33)13-14-31(23)24-9-11-29(12-10-24)17-20-5-7-21(26)8-6-20/h5-8,15-16,23-24,28H,4,9-14,17-18H2,1-3H3
InChIKeyPLIRXECLCCECFP-UHFFFAOYSA-N
XLogP3.98
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.12
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide (CID 143279979) is N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide is CCC1CN(c2ncc(NS(C)(=O)=O)cc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide?
The InChIKey is PLIRXECLCCECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O2S/c1-4-23-18-30(25-19(2)15-22(16-27-25)28-34(3,32)33)13-14-31(23)24-9-11-29(12-10-24)17-20-5-7-21(26)8-6-20/h5-8,15-16,23-24,28H,4,9-14,17-18H2,1-3H3.
What are the key properties of N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide?
N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide has a molecular weight of 506.12 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 143279979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).