(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

C21H27N3O5S — CID 87089109

IUPAC(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NOC3CCCCO3)c2)cc1
InChIInChI=1S/C21H27N3O5S/c1-23(2)15-17-6-9-19(10-7-17)30(26,27)24-13-12-18(16-24)8-11-20(25)22-29-21-5-3-4-14-28-21/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,22,25)/b11-8+
InChIKeyABZIOAXXEWWORP-DHZHZOJOSA-N
MW433.53 g/mol
LogP2.37
Rot. Bonds8

About (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87089109) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87089109
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NOC3CCCCO3)c2)cc1
InChIInChI=1S/C21H27N3O5S/c1-23(2)15-17-6-9-19(10-7-17)30(26,27)24-13-12-18(16-24)8-11-20(25)22-29-21-5-3-4-14-28-21/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,22,25)/b11-8+
InChIKeyABZIOAXXEWWORP-DHZHZOJOSA-N
XLogP2.37
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87089109) is (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NOC3CCCCO3)c2)cc1.
What is the InChIKey of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is ABZIOAXXEWWORP-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-23(2)15-17-6-9-19(10-7-17)30(26,27)24-13-12-18(16-24)8-11-20(25)22-29-21-5-3-4-14-28-21/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,22,25)/b11-8+.
What are the key properties of (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 433.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87089109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).