[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone

C21H33N3O4S — CID 17482039

IUPAC[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H33N3O4S/c1-16-14-18(21(3,4)5)15-17(2)19(16)29(26,27)24-8-6-22(7-9-24)20(25)23-10-12-28-13-11-23/h14-15H,6-13H2,1-5H3
InChIKeyCWWBSXOCQCSXSJ-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.36
Rot. Bonds2

About [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone

[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 17482039) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
PubChem CID17482039
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H33N3O4S/c1-16-14-18(21(3,4)5)15-17(2)19(16)29(26,27)24-8-6-22(7-9-24)20(25)23-10-12-28-13-11-23/h14-15H,6-13H2,1-5H3
InChIKeyCWWBSXOCQCSXSJ-UHFFFAOYSA-N
XLogP2.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

morpholin-4-yl-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24603019
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 60520699
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
(2S)-2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9398785
[4-(2,5-dichlorothiophen-3-yl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55508764
[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55476348
[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55558853
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024
2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 9398805
[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 34052568
4-[6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 26843191
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone (CID 17482039) is [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CWWBSXOCQCSXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16-14-18(21(3,4)5)15-17(2)19(16)29(26,27)24-8-6-22(7-9-24)20(25)23-10-12-28-13-11-23/h14-15H,6-13H2,1-5H3.
What are the key properties of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone?
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 423.58 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 17482039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).