tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C18H24ClN3O5S — CID 56954609

IUPACtert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)20-16(23)8-9-19/h4-9H,10-13H2,1-3H3,(H,20,23)/b9-8+
InChIKeyHSJFIKQFCGIASR-CMDGGOBGSA-N
MW429.93 g/mol
LogP2.62
Rot. Bonds4

About tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954609) has the molecular formula C18H24ClN3O5S and a molecular weight of 429.93 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954609
Molecular FormulaC18H24ClN3O5S
Molecular Weight429.93 g/mol
Exact Mass429.11
IUPAC Nametert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)20-16(23)8-9-19/h4-9H,10-13H2,1-3H3,(H,20,23)/b9-8+
InChIKeyHSJFIKQFCGIASR-CMDGGOBGSA-N
XLogP2.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954612
tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 58748690
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 56954609) is tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is HSJFIKQFCGIASR-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H24ClN3O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)20-16(23)8-9-19/h4-9H,10-13H2,1-3H3,(H,20,23)/b9-8+.
What are the key properties of tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).