tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate

C18H26N2O5S — CID 38152114

IUPACtert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O5S/c1-5-26(23,24)15-9-7-6-8-14(15)16(21)19-10-12-20(13-11-19)17(22)25-18(2,3)4/h6-9H,5,10-13H2,1-4H3
InChIKeyNLPILEGNWHJHID-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate

tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate (PubChem CID 38152114) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
PubChem CID38152114
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nametert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O5S/c1-5-26(23,24)15-9-7-6-8-14(15)16(21)19-10-12-20(13-11-19)17(22)25-18(2,3)4/h6-9H,5,10-13H2,1-4H3
InChIKeyNLPILEGNWHJHID-UHFFFAOYSA-N
XLogP2.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
CID 169353901
(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
CID 169367425
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124591302
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate (CID 38152114) is tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate?
The InChIKey is NLPILEGNWHJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-5-26(23,24)15-9-7-6-8-14(15)16(21)19-10-12-20(13-11-19)17(22)25-18(2,3)4/h6-9H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 38152114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).