tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

C18H24N4O5S — CID 56954612

IUPACtert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC#N)cc2)CC1
InChIInChI=1S/C18H24N4O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)16(23)20-9-8-19/h4-7H,9-13H2,1-3H3,(H,20,23)
InChIKeyHVARXMDKPSLAGX-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.18
Rot. Bonds4

About tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954612) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954612
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Nametert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC#N)cc2)CC1
InChIInChI=1S/C18H24N4O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)16(23)20-9-8-19/h4-7H,9-13H2,1-3H3,(H,20,23)
InChIKeyHVARXMDKPSLAGX-UHFFFAOYSA-N
XLogP1.18
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2796253
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CID 126574702
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
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CID 135349589
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
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CID 70890671
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954609
tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 171778480
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 9049941
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954612) is tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC#N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is HVARXMDKPSLAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-18(2,3)27-17(24)21-10-12-22(13-11-21)28(25,26)15-6-4-14(5-7-15)16(23)20-9-8-19/h4-7H,9-13H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).