tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C19H27N3O5S — CID 56954828

IUPACtert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C19H27N3O5S/c1-6-17(23)20-15-7-8-16(14(2)13-15)28(25,26)22-11-9-21(10-12-22)18(24)27-19(3,4)5/h6-8,13H,1,9-12H2,2-5H3,(H,20,23)
InChIKeyYPMNAVIECMCAFC-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954828) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954828
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Nametert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C19H27N3O5S/c1-6-17(23)20-15-7-8-16(14(2)13-15)28(25,26)22-11-9-21(10-12-22)18(24)27-19(3,4)5/h6-8,13H,1,9-12H2,2-5H3,(H,20,23)
InChIKeyYPMNAVIECMCAFC-UHFFFAOYSA-N
XLogP2.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.36
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

N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1147635
Cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938045
N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938291
N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938294
N-(4-((4-(Cyclopentanecarbonyl)piperazin-1-yl)sulfonyl)phenyl)acrylamide
CID 52938669
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 52939519
Methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954217
N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56954220
tert-butyl 4-[4-[[(Z)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954507
Tert-butyl 4-[2-fluoro-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954829
Ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954942
Tert-butyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70687120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954828) is tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YPMNAVIECMCAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-6-17(23)20-15-7-8-16(14(2)13-15)28(25,26)22-11-9-21(10-12-22)18(24)27-19(3,4)5/h6-8,13H,1,9-12H2,2-5H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).