tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

C14H20ClN3O4S — CID 11739940

IUPACtert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)17-6-8-18(9-7-17)23(20,21)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyDZDKVQGQVYLFNO-UHFFFAOYSA-N
MW361.85 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (PubChem CID 11739940) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
PubChem CID11739940
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Nametert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)17-6-8-18(9-7-17)23(20,21)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyDZDKVQGQVYLFNO-UHFFFAOYSA-N
XLogP1.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954609
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
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-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 90809141
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (CID 11739940) is tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is DZDKVQGQVYLFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)17-6-8-18(9-7-17)23(20,21)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 11739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).