(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide

C19H23N3O4S2 — CID 9081709

IUPAC(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1cccs1
InChIInChI=1S/C19H23N3O4S2/c1-21-9-11-22(12-10-21)28(24,25)16-6-7-18(26-2)17(14-16)20-19(23)8-5-15-4-3-13-27-15/h3-8,13-14H,9-12H2,1-2H3,(H,20,23)/b8-5+
InChIKeyPSTQWYWSIQYHFU-VMPITWQZSA-N
MW421.54 g/mol
LogP2.34
Rot. Bonds6

About (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 9081709) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID9081709
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1cccs1
InChIInChI=1S/C19H23N3O4S2/c1-21-9-11-22(12-10-21)28(24,25)16-6-7-18(26-2)17(14-16)20-19(23)8-5-15-4-3-13-27-15/h3-8,13-14H,9-12H2,1-2H3,(H,20,23)/b8-5+
InChIKeyPSTQWYWSIQYHFU-VMPITWQZSA-N
XLogP2.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
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-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide (CID 9081709) is (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PSTQWYWSIQYHFU-VMPITWQZSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-21-9-11-22(12-10-21)28(24,25)16-6-7-18(26-2)17(14-16)20-19(23)8-5-15-4-3-13-27-15/h3-8,13-14H,9-12H2,1-2H3,(H,20,23)/b8-5+.
What are the key properties of (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 421.54 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 9081709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).