4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C12H18N4O3S — CID 47125297

IUPAC4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C12H18N4O3S/c1-20(18,19)16-7-5-15(6-8-16)12(17)14-10-11-3-2-4-13-9-11/h2-4,9H,5-8,10H2,1H3,(H,14,17)
InChIKeyBLRUQMJMIISKIU-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.13
Rot. Bonds3

About 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 47125297) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID47125297
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C12H18N4O3S/c1-20(18,19)16-7-5-15(6-8-16)12(17)14-10-11-3-2-4-13-9-11/h2-4,9H,5-8,10H2,1H3,(H,14,17)
InChIKeyBLRUQMJMIISKIU-UHFFFAOYSA-N
XLogP-0.13
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
N-[(6-methyl-3-pyridinyl)methyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 51084629
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-methylsulfonyl-N-(quinolin-6-ylmethyl)piperazine-1-carboxamide
CID 136538713
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 87007514
4-butyl-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 23381452

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 47125297) is 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is CS(=O)(=O)N1CCN(C(=O)NCc2cccnc2)CC1.
What is the InChIKey of 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is BLRUQMJMIISKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-20(18,19)16-7-5-15(6-8-16)12(17)14-10-11-3-2-4-13-9-11/h2-4,9H,5-8,10H2,1H3,(H,14,17).
What are the key properties of 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 298.37 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 47125297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).