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

C19H27N3O4S — CID 123405182

IUPACtert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C19H27N3O4S/c1-6-17(23)20-15-7-8-16(14(2)13-15)27(25)22-11-9-21(10-12-22)18(24)26-19(3,4)5/h6-8,13H,1,9-12H2,2-5H3,(H,20,23)
InChIKeyJALAZJVVJKAPEZ-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.69
Rot. Bonds4

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

tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate (PubChem CID 123405182) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate
PubChem CID123405182
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C19H27N3O4S/c1-6-17(23)20-15-7-8-16(14(2)13-15)27(25)22-11-9-21(10-12-22)18(24)26-19(3,4)5/h6-8,13H,1,9-12H2,2-5H3,(H,20,23)
InChIKeyJALAZJVVJKAPEZ-UHFFFAOYSA-N
XLogP2.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate
CID 166405282
tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate
CID 90333714
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
CID 47041677
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 166404912
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 29357036
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate (CID 123405182) is tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=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]sulfinylpiperazine-1-carboxylate?
The InChIKey is JALAZJVVJKAPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-6-17(23)20-15-7-8-16(14(2)13-15)27(25)22-11-9-21(10-12-22)18(24)26-19(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]sulfinylpiperazine-1-carboxylate?
tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-(prop-2-enoylamino)phenyl]sulfinylpiperazine-1-carboxylate is sourced from PubChem (CID 123405182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).