(1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone

C20H28N4O3S — CID 9225784

IUPAC(1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3)CC2)c(C)c1C
InChIInChI=1S/C20H28N4O3S/c1-13-14(2)16(4)19(17(5)15(13)3)28(26,27)24-9-7-23(8-10-24)20(25)18-11-21-22(6)12-18/h11-12H,7-10H2,1-6H3
InChIKeyORRRLYYCJYQOJY-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.11
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone

(1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9225784) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9225784
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3)CC2)c(C)c1C
InChIInChI=1S/C20H28N4O3S/c1-13-14(2)16(4)19(17(5)15(13)3)28(26,27)24-9-7-23(8-10-24)20(25)18-11-21-22(6)12-18/h11-12H,7-10H2,1-6H3
InChIKeyORRRLYYCJYQOJY-UHFFFAOYSA-N
XLogP2.11
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 9225784) is (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3)CC2)c(C)c1C.
What is the InChIKey of (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ORRRLYYCJYQOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13-14(2)16(4)19(17(5)15(13)3)28(26,27)24-9-7-23(8-10-24)20(25)18-11-21-22(6)12-18/h11-12H,7-10H2,1-6H3.
What are the key properties of (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
(1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 404.54 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9225784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).