2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide

C21H30N4O2S — CID 121108339

IUPAC2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC2CCN(c3cnccn3)CC2)c(C)c1C
InChIInChI=1S/C21H30N4O2S/c1-14-15(2)17(4)21(18(5)16(14)3)28(26,27)24-12-19-6-10-25(11-7-19)20-13-22-8-9-23-20/h8-9,13,19,24H,6-7,10-12H2,1-5H3
InChIKeyFXVUPURHMWKXPZ-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.21
Rot. Bonds5

About 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide

2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 121108339) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID121108339
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCC2CCN(c3cnccn3)CC2)c(C)c1C
InChIInChI=1S/C21H30N4O2S/c1-14-15(2)17(4)21(18(5)16(14)3)28(26,27)24-12-19-6-10-25(11-7-19)20-13-22-8-9-23-20/h8-9,13,19,24H,6-7,10-12H2,1-5H3
InChIKeyFXVUPURHMWKXPZ-UHFFFAOYSA-N
XLogP3.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide (CID 121108339) is 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCC2CCN(c3cnccn3)CC2)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is FXVUPURHMWKXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-14-15(2)17(4)21(18(5)16(14)3)28(26,27)24-12-19-6-10-25(11-7-19)20-13-22-8-9-23-20/h8-9,13,19,24H,6-7,10-12H2,1-5H3.
What are the key properties of 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 121108339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).