(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

C28H31N3O5S2 — CID 15049712

IUPAC(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O5S2/c1-29(28(32)17-10-23-8-13-26(14-9-23)37(2,33)34)25-11-15-27(16-12-25)38(35,36)31-20-18-30(19-21-31)22-24-6-4-3-5-7-24/h3-17H,18-22H2,1-2H3/b17-10+
InChIKeyCIAYTLSNZSGEEC-LICLKQGHSA-N
MW553.71 g/mol
LogP3.27
Rot. Bonds8

About (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049712) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049712
Molecular FormulaC28H31N3O5S2
Molecular Weight553.71 g/mol
Exact Mass553.17
IUPAC Name(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O5S2/c1-29(28(32)17-10-23-8-13-26(14-9-23)37(2,33)34)25-11-15-27(16-12-25)38(35,36)31-20-18-30(19-21-31)22-24-6-4-3-5-7-24/h3-17H,18-22H2,1-2H3/b17-10+
InChIKeyCIAYTLSNZSGEEC-LICLKQGHSA-N
XLogP3.27
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049712) is (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is CIAYTLSNZSGEEC-LICLKQGHSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-29(28(32)17-10-23-8-13-26(14-9-23)37(2,33)34)25-11-15-27(16-12-25)38(35,36)31-20-18-30(19-21-31)22-24-6-4-3-5-7-24/h3-17H,18-22H2,1-2H3/b17-10+.
What are the key properties of (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 553.71 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 15049712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).