4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one

C13H19N3O3S — CID 63607027

IUPAC4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C13H19N3O3S/c1-10-13(17)15-5-6-16(10)20(18,19)9-12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyCIBGPHAIEGILJS-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.20
Rot. Bonds4

About 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one

4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one (PubChem CID 63607027) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one
PubChem CID63607027
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)Cc1cccc(CN)c1
InChIInChI=1S/C13H19N3O3S/c1-10-13(17)15-5-6-16(10)20(18,19)9-12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyCIBGPHAIEGILJS-UHFFFAOYSA-N
XLogP-0.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one (CID 63607027) is 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)Cc1cccc(CN)c1.
What is the InChIKey of 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one?
The InChIKey is CIBGPHAIEGILJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10-13(17)15-5-6-16(10)20(18,19)9-12-4-2-3-11(7-12)8-14/h2-4,7,10H,5-6,8-9,14H2,1H3,(H,15,17).
What are the key properties of 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one?
4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one has a molecular weight of 297.38 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63607027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).