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

C18H25N3O5S — CID 52939519

IUPACtert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25N3O5S/c1-5-16(22)19-14-6-8-15(9-7-14)27(24,25)21-12-10-20(11-13-21)17(23)26-18(2,3)4/h5-9H,1,10-13H2,2-4H3,(H,19,22)
InChIKeyFYDGIPZGOAHZLU-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.05
Rot. Bonds4

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

tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939519) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939519
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25N3O5S/c1-5-16(22)19-14-6-8-15(9-7-14)27(24,25)21-12-10-20(11-13-21)17(23)26-18(2,3)4/h5-9H,1,10-13H2,2-4H3,(H,19,22)
InChIKeyFYDGIPZGOAHZLU-UHFFFAOYSA-N
XLogP2.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.05
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

Thaumatin
CID 1151816
2-morpholin-4-yl-N-(4-sulfamoylphenyl)acetamide
CID 180598
N-{4-[Methyl-(1-methyl-piperidin-4-yl)-sulfamoyl]-phenyl}-acetamide
CID 673038
N-{4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide
CID 2836734
Carbamic acid, (4-(4-morpholinylsulfonyl)phenyl)-, ethyl ester
CID 3067696
Carbamic acid, (4-(((3-(4-morpholinyl)propyl)amino)sulfonyl)phenyl)-, ethyl ester
CID 2185728
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259
2,2-dimethyl-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}propanamide
CID 2236672
2-Azepan-1-yl-N-[4-(piperidine-1-sulfonyl)-phenyl]-acetamide
CID 1152663
2-(3-Methyl-piperidin-1-yl)-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide
CID 3178246
N-(4-(4-Morpholinylsulfonyl)phenyl)acetamide
CID 88976
Cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939519) is tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is FYDGIPZGOAHZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-5-16(22)19-14-6-8-15(9-7-14)27(24,25)21-12-10-20(11-13-21)17(23)26-18(2,3)4/h5-9H,1,10-13H2,2-4H3,(H,19,22).
What are the key properties of tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 2.05, 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-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).