(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide

C27H29N3O5S — CID 174540410

IUPAC(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
SMILESC=CC(c1ccc(-c2ccccc2)cc1CN1CCOCC1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C27H29N3O5S/c1-2-26(36(33,34)30-13-12-21(19-30)8-11-27(31)28-32)25-10-9-23(22-6-4-3-5-7-22)18-24(25)20-29-14-16-35-17-15-29/h2-13,18-19,26,32H,1,14-17,20H2,(H,28,31)/b11-8+
InChIKeyDMOVKOKCRFCDQC-DHZHZOJOSA-N
MW507.61 g/mol
LogP3.61
Rot. Bonds9

About (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide (PubChem CID 174540410) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
PubChem CID174540410
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
SMILESC=CC(c1ccc(-c2ccccc2)cc1CN1CCOCC1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C27H29N3O5S/c1-2-26(36(33,34)30-13-12-21(19-30)8-11-27(31)28-32)25-10-9-23(22-6-4-3-5-7-22)18-24(25)20-29-14-16-35-17-15-29/h2-13,18-19,26,32H,1,14-17,20H2,(H,28,31)/b11-8+
InChIKeyDMOVKOKCRFCDQC-DHZHZOJOSA-N
XLogP3.61
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
CID 174675175
N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214960
(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87485473
(E)-N-hydroxy-3-[1-[2-(3-morpholin-4-ylpropoxy)-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87524728
N-hydroxy-3-[1-[4-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73215108
(E)-N-hydroxy-3-[1-[1-(morpholin-4-ylmethyl)-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87525180
N-hydroxy-3-[1-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73215008
3-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 173090472
[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid
CID 140547850
(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
CID 174554884
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide (CID 174540410) is (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide is C=CC(c1ccc(-c2ccccc2)cc1CN1CCOCC1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
The InChIKey is DMOVKOKCRFCDQC-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-2-26(36(33,34)30-13-12-21(19-30)8-11-27(31)28-32)25-10-9-23(22-6-4-3-5-7-22)18-24(25)20-29-14-16-35-17-15-29/h2-13,18-19,26,32H,1,14-17,20H2,(H,28,31)/b11-8+.
What are the key properties of (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide has a molecular weight of 507.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 174540410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).