(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide

C16H15N3O4S — CID 90676512

IUPAC(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCc3cccnc32)cc1)NO
InChIInChI=1S/C16H15N3O4S/c20-15(18-21)8-5-12-3-6-14(7-4-12)24(22,23)19-11-9-13-2-1-10-17-16(13)19/h1-8,10,21H,9,11H2,(H,18,20)/b8-5+
InChIKeyLHSZNUXRNPHGKP-VMPITWQZSA-N
MW345.38 g/mol
LogP1.35
Rot. Bonds4

About (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide (PubChem CID 90676512) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
PubChem CID90676512
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCc3cccnc32)cc1)NO
InChIInChI=1S/C16H15N3O4S/c20-15(18-21)8-5-12-3-6-14(7-4-12)24(22,23)19-11-9-13-2-1-10-17-16(13)19/h1-8,10,21H,9,11H2,(H,18,20)/b8-5+
InChIKeyLHSZNUXRNPHGKP-VMPITWQZSA-N
XLogP1.35
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 90676511
(2S)-N-[(2S)-1-[(2S)-2-(benzenesulfonamidomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 73777109
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide (CID 90676512) is (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3cccnc32)cc1)NO.
What is the InChIKey of (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is LHSZNUXRNPHGKP-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-15(18-21)8-5-12-3-6-14(7-4-12)24(22,23)19-11-9-13-2-1-10-17-16(13)19/h1-8,10,21H,9,11H2,(H,18,20)/b8-5+.
What are the key properties of (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 345.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 90676512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).