[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone

C20H30N2O4S — CID 31190301

IUPAC[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCOCC3)CC2)cc1
InChIInChI=1S/C20H30N2O4S/c1-20(2,3)17-4-6-18(7-5-17)27(24,25)22-12-10-21(11-13-22)19(23)16-8-14-26-15-9-16/h4-7,16H,8-15H2,1-3H3
InChIKeyXJNHIARBASLSLO-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.24
Rot. Bonds3

About [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 31190301) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID31190301
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCOCC3)CC2)cc1
InChIInChI=1S/C20H30N2O4S/c1-20(2,3)17-4-6-18(7-5-17)27(24,25)22-12-10-21(11-13-22)19(23)16-8-14-26-15-9-16/h4-7,16H,8-15H2,1-3H3
InChIKeyXJNHIARBASLSLO-UHFFFAOYSA-N
XLogP2.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 51322299
[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401603
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 27527765
cyclopropyl-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazin-1-yl]methanone
CID 110817546
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 39633013
cyclopropyl-[4-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 32651804

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone (CID 31190301) is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCOCC3)CC2)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is XJNHIARBASLSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-20(2,3)17-4-6-18(7-5-17)27(24,25)22-12-10-21(11-13-22)19(23)16-8-14-26-15-9-16/h4-7,16H,8-15H2,1-3H3.
What are the key properties of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone?
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 394.54 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 31190301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).