ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide

C18H19N3O7S3 — CID 87088778

IUPACethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCCS(=O)(=O)O.O=C(/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1)NO
InChIInChI=1S/C16H13N3O4S2.C2H6O3S/c20-15(18-21)6-4-12-8-10-19(11-12)25(22,23)16-7-5-14(24-16)13-3-1-2-9-17-13;1-2-6(3,4)5/h1-11,21H,(H,18,20);2H2,1H3,(H,3,4,5)/b6-4+;
InChIKeyVMGQITPUDUBABR-CVDVRWGVSA-N
MW485.57 g/mol
LogP2.26
Rot. Bonds6

About ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide

ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 87088778) has the molecular formula C18H19N3O7S3 and a molecular weight of 485.57 g/mol. Its IUPAC name is ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Nameethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID87088778
Molecular FormulaC18H19N3O7S3
Molecular Weight485.57 g/mol
Exact Mass485.04
IUPAC Nameethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCCS(=O)(=O)O.O=C(/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1)NO
InChIInChI=1S/C16H13N3O4S2.C2H6O3S/c20-15(18-21)6-4-12-8-10-19(11-12)25(22,23)16-7-5-14(24-16)13-3-1-2-9-17-13;1-2-6(3,4)5/h1-11,21H,(H,18,20);2H2,1H3,(H,3,4,5)/b6-4+;
InChIKeyVMGQITPUDUBABR-CVDVRWGVSA-N
XLogP2.26
TPSA155.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.26
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide (CID 87088778) is ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide is CCS(=O)(=O)O.O=C(/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1)NO.
What is the InChIKey of ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is VMGQITPUDUBABR-CVDVRWGVSA-N. The full InChI is InChI=1S/C16H13N3O4S2.C2H6O3S/c20-15(18-21)6-4-12-8-10-19(11-12)25(22,23)16-7-5-14(24-16)13-3-1-2-9-17-13;1-2-6(3,4)5/h1-11,21H,(H,18,20);2H2,1H3,(H,3,4,5)/b6-4+;.
What are the key properties of ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 485.57 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 87088778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).