N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide

C16H29N3O2S — CID 139546864

IUPACN-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide
SMILESCN(C1CCN(C2CCNCC2)C(C2C=CC2)C1)S(C)(=O)=O
InChIInChI=1S/C16H29N3O2S/c1-18(22(2,20)21)15-8-11-19(14-6-9-17-10-7-14)16(12-15)13-4-3-5-13/h3-4,13-17H,5-12H2,1-2H3
InChIKeyIKYSBQZKQDASOL-UHFFFAOYSA-N
MW327.49 g/mol
LogP1.04
Rot. Bonds4

About N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide

N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide (PubChem CID 139546864) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide
PubChem CID139546864
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC NameN-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide
SMILESCN(C1CCN(C2CCNCC2)C(C2C=CC2)C1)S(C)(=O)=O
InChIInChI=1S/C16H29N3O2S/c1-18(22(2,20)21)15-8-11-19(14-6-9-17-10-7-14)16(12-15)13-4-3-5-13/h3-4,13-17H,5-12H2,1-2H3
InChIKeyIKYSBQZKQDASOL-UHFFFAOYSA-N
XLogP1.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide?
The IUPAC name of N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide (CID 139546864) is N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide is CN(C1CCN(C2CCNCC2)C(C2C=CC2)C1)S(C)(=O)=O.
What is the InChIKey of N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide?
The InChIKey is IKYSBQZKQDASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-18(22(2,20)21)15-8-11-19(14-6-9-17-10-7-14)16(12-15)13-4-3-5-13/h3-4,13-17H,5-12H2,1-2H3.
What are the key properties of N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide?
N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide has a molecular weight of 327.49 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobut-2-en-1-yl-1-piperidin-4-ylpiperidin-4-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 139546864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).