tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H39N5O4S — CID 90809141

IUPACtert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn2)CC1
InChIInChI=1S/C27H39N5O4S/c1-21(2)29-12-14-30(15-13-29)25-11-8-23(20-28-25)22-6-9-24(10-7-22)37(34,35)32-18-16-31(17-19-32)26(33)36-27(3,4)5/h6-11,20-21H,12-19H2,1-5H3
InChIKeyQBLAPDCSZQBUEL-UHFFFAOYSA-N
MW529.71 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 90809141) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID90809141
Molecular FormulaC27H39N5O4S
Molecular Weight529.71 g/mol
Exact Mass529.27
IUPAC Nametert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn2)CC1
InChIInChI=1S/C27H39N5O4S/c1-21(2)29-12-14-30(15-13-29)25-11-8-23(20-28-25)22-6-9-24(10-7-22)37(34,35)32-18-16-31(17-19-32)26(33)36-27(3,4)5/h6-11,20-21H,12-19H2,1-5H3
InChIKeyQBLAPDCSZQBUEL-UHFFFAOYSA-N
XLogP3.52
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 90178644
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
1-[5-(4-chlorophenyl)-2-pyridinyl]-4-propan-2-ylpiperazine
CID 15951315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 90809141) is tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QBLAPDCSZQBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4S/c1-21(2)29-12-14-30(15-13-29)25-11-8-23(20-28-25)22-6-9-24(10-7-22)37(34,35)32-18-16-31(17-19-32)26(33)36-27(3,4)5/h6-11,20-21H,12-19H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 529.71 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 90809141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).