(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C22H23N3O4S — CID 46817152

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3nc4ccccc4o3)CC2)c(C)c1
InChIInChI=1S/C22H23N3O4S/c1-16-7-8-20(17(2)15-16)30(27,28)25-13-11-24(12-14-25)22(26)10-9-21-23-18-5-3-4-6-19(18)29-21/h3-10,15H,11-14H2,1-2H3/b10-9+
InChIKeyKDTAEHRHBKOHIE-MDZDMXLPSA-N
MW425.51 g/mol
LogP2.99
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 46817152) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID46817152
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3nc4ccccc4o3)CC2)c(C)c1
InChIInChI=1S/C22H23N3O4S/c1-16-7-8-20(17(2)15-16)30(27,28)25-13-11-24(12-14-25)22(26)10-9-21-23-18-5-3-4-6-19(18)29-21/h3-10,15H,11-14H2,1-2H3/b10-9+
InChIKeyKDTAEHRHBKOHIE-MDZDMXLPSA-N
XLogP2.99
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 46817152) is (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3nc4ccccc4o3)CC2)c(C)c1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KDTAEHRHBKOHIE-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-16-7-8-20(17(2)15-16)30(27,28)25-13-11-24(12-14-25)22(26)10-9-21-23-18-5-3-4-6-19(18)29-21/h3-10,15H,11-14H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 425.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46817152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).