(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

C29H33N3O7S — CID 87485402

IUPAC(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccn(S(=O)(=O)c2ccc(-c3cccc(CN4CCOCC4)c3)cc2)c1)N(O)OC1CCCCO1
InChIInChI=1S/C29H33N3O7S/c33-28(32(34)39-29-6-1-2-17-38-29)12-7-23-13-14-31(22-23)40(35,36)27-10-8-25(9-11-27)26-5-3-4-24(20-26)21-30-15-18-37-19-16-30/h3-5,7-14,20,22,29,34H,1-2,6,15-19,21H2/b12-7+
InChIKeyGDQCPYAKDMCVQL-KPKJPENVSA-N
MW567.66 g/mol
LogP3.91
Rot. Bonds9

About (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87485402) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87485402
Molecular FormulaC29H33N3O7S
Molecular Weight567.66 g/mol
Exact Mass567.20
IUPAC Name(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1ccn(S(=O)(=O)c2ccc(-c3cccc(CN4CCOCC4)c3)cc2)c1)N(O)OC1CCCCO1
InChIInChI=1S/C29H33N3O7S/c33-28(32(34)39-29-6-1-2-17-38-29)12-7-23-13-14-31(22-23)40(35,36)27-10-8-25(9-11-27)26-5-3-4-24(20-26)21-30-15-18-37-19-16-30/h3-5,7-14,20,22,29,34H,1-2,6,15-19,21H2/b12-7+
InChIKeyGDQCPYAKDMCVQL-KPKJPENVSA-N
XLogP3.91
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87485402) is (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccn(S(=O)(=O)c2ccc(-c3cccc(CN4CCOCC4)c3)cc2)c1)N(O)OC1CCCCO1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is GDQCPYAKDMCVQL-KPKJPENVSA-N. The full InChI is InChI=1S/C29H33N3O7S/c33-28(32(34)39-29-6-1-2-17-38-29)12-7-23-13-14-31(22-23)40(35,36)27-10-8-25(9-11-27)26-5-3-4-24(20-26)21-30-15-18-37-19-16-30/h3-5,7-14,20,22,29,34H,1-2,6,15-19,21H2/b12-7+.
What are the key properties of (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 567.66 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87485402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).