tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate

C15H21ClN2O4S — CID 2796253

IUPACtert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyXVOBINBTLCYECZ-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 2796253) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID2796253
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Nametert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H21ClN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyXVOBINBTLCYECZ-UHFFFAOYSA-N
XLogP2.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954609
N-tert-butyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 110811078
(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid
CID 70890671
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954612
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate (CID 2796253) is tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is XVOBINBTLCYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 360.86 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 2796253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).