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

C28H33N5O5S — CID 86621699

IUPAC(E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)cc3)ccn2)CC1
InChIInChI=1S/C28H33N5O5S/c1-31-15-17-32(18-16-31)26-20-24(11-13-29-26)23-6-8-25(9-7-23)39(35,36)33-14-12-22(21-33)5-10-27(34)30-38-28-4-2-3-19-37-28/h5-14,20-21,28H,2-4,15-19H2,1H3,(H,30,34)/b10-5+
InChIKeyDWISOCJUHASMSM-BJMVGYQFSA-N
MW551.67 g/mol
LogP3.13
Rot. Bonds8

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

(E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86621699) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86621699
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name(E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)cc3)ccn2)CC1
InChIInChI=1S/C28H33N5O5S/c1-31-15-17-32(18-16-31)26-20-24(11-13-29-26)23-6-8-25(9-7-23)39(35,36)33-14-12-22(21-33)5-10-27(34)30-38-28-4-2-3-19-37-28/h5-14,20-21,28H,2-4,15-19H2,1H3,(H,30,34)/b10-5+
InChIKeyDWISOCJUHASMSM-BJMVGYQFSA-N
XLogP3.13
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 86621699) is (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)cc3)ccn2)CC1.
What is the InChIKey of (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is DWISOCJUHASMSM-BJMVGYQFSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-31-15-17-32(18-16-31)26-20-24(11-13-29-26)23-6-8-25(9-7-23)39(35,36)33-14-12-22(21-33)5-10-27(34)30-38-28-4-2-3-19-37-28/h5-14,20-21,28H,2-4,15-19H2,1H3,(H,30,34)/b10-5+.
What are the key properties of (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 551.67 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86621699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).