N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide

C22H27N5O3S — CID 14960367

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-17-19(9-6-10-24-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(25-31(2,29)30)18-7-4-3-5-8-18/h3-10,20-21,25H,11-15H2,1-2H3
InChIKeyVOIPBAABJQZHKE-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.78
Rot. Bonds7

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide (PubChem CID 14960367) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide
PubChem CID14960367
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-17-19(9-6-10-24-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(25-31(2,29)30)18-7-4-3-5-8-18/h3-10,20-21,25H,11-15H2,1-2H3
InChIKeyVOIPBAABJQZHKE-UHFFFAOYSA-N
XLogP1.78
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide (CID 14960367) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide?
The InChIKey is VOIPBAABJQZHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-17-19(9-6-10-24-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(25-31(2,29)30)18-7-4-3-5-8-18/h3-10,20-21,25H,11-15H2,1-2H3.
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]methanesulfonamide is sourced from PubChem (CID 14960367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).