(2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide

C20H22N2O5S — CID 162664858

IUPAC(2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO
InChIInChI=1S/C20H22N2O5S/c1-3-13(2)19(20(23)21-24)22-28(25,26)16-9-6-8-14(11-16)18-12-15-7-4-5-10-17(15)27-18/h4-13,19,22,24H,3H2,1-2H3,(H,21,23)/t13-,19-/m0/s1
InChIKeyJQHWSNCUIISZEL-DJJJIMSYSA-N
MW402.47 g/mol
LogP3.30
Rot. Bonds7

About (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide

(2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide (PubChem CID 162664858) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide
PubChem CID162664858
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO
InChIInChI=1S/C20H22N2O5S/c1-3-13(2)19(20(23)21-24)22-28(25,26)16-9-6-8-14(11-16)18-12-15-7-4-5-10-17(15)27-18/h4-13,19,22,24H,3H2,1-2H3,(H,21,23)/t13-,19-/m0/s1
InChIKeyJQHWSNCUIISZEL-DJJJIMSYSA-N
XLogP3.30
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide (CID 162664858) is (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide is CC[C@H](C)[C@H](NS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO.
What is the InChIKey of (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide?
The InChIKey is JQHWSNCUIISZEL-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-13(2)19(20(23)21-24)22-28(25,26)16-9-6-8-14(11-16)18-12-15-7-4-5-10-17(15)27-18/h4-13,19,22,24H,3H2,1-2H3,(H,21,23)/t13-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide?
(2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide has a molecular weight of 402.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(1-benzofuran-2-yl)phenyl]sulfonylamino]-N-hydroxy-3-methylpentanamide is sourced from PubChem (CID 162664858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).