(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide

C16H18N2O5S — CID 87266203

IUPAC(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(OCCn2cccc2/C=C/C(=O)NO)cc1
InChIInChI=1S/C16H18N2O5S/c1-24(21,22)15-7-5-14(6-8-15)23-12-11-18-10-2-3-13(18)4-9-16(19)17-20/h2-10,20H,11-12H2,1H3,(H,17,19)/b9-4+
InChIKeyCKIRBSXXGOWJIP-RUDMXATFSA-N
MW350.40 g/mol
LogP1.49
Rot. Bonds7

About (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide (PubChem CID 87266203) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide
PubChem CID87266203
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(OCCn2cccc2/C=C/C(=O)NO)cc1
InChIInChI=1S/C16H18N2O5S/c1-24(21,22)15-7-5-14(6-8-15)23-12-11-18-10-2-3-13(18)4-9-16(19)17-20/h2-10,20H,11-12H2,1H3,(H,17,19)/b9-4+
InChIKeyCKIRBSXXGOWJIP-RUDMXATFSA-N
XLogP1.49
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-[1-[2-(2,3-difluorophenoxy)ethyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 87266057
(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150652
(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
CID 122514212
5-amino-1-[2-(4-methylsulfonylphenoxy)ethyl]pyridin-2-one
CID 43806876
N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide
CID 51096516
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] 4-fluorobenzenesulfonate
CID 175271068
2-(4-methylsulfonylphenyl)-1-(2-phenoxyethyl)imidazole
CID 56871314
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate
CID 59445237
2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168739
N-(methylcarbamoyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 47106502

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide (CID 87266203) is (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide is CS(=O)(=O)c1ccc(OCCn2cccc2/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide?
The InChIKey is CKIRBSXXGOWJIP-RUDMXATFSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-24(21,22)15-7-5-14(6-8-15)23-12-11-18-10-2-3-13(18)4-9-16(19)17-20/h2-10,20H,11-12H2,1H3,(H,17,19)/b9-4+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 350.40 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 87266203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).