(2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide

C20H26N2O5S — CID 142160384

IUPAC(2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide
SMILESC=C/C=C(\C=C)Oc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN2CC)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-8-16(5-2)27-17-9-11-18(12-10-17)28(25,26)15-20(19(23)21-24)13-7-14-22(20)6-3/h4-5,8-12,24H,1-2,6-7,13-15H2,3H3,(H,21,23)/b16-8+/t20-/m0/s1
InChIKeyMKCYPCYKKAGBBI-GNYRPXIHSA-N
MW406.50 g/mol
LogP2.45
Rot. Bonds9

About (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide

(2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 142160384) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide
PubChem CID142160384
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide
SMILESC=C/C=C(\C=C)Oc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN2CC)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-8-16(5-2)27-17-9-11-18(12-10-17)28(25,26)15-20(19(23)21-24)13-7-14-22(20)6-3/h4-5,8-12,24H,1-2,6-7,13-15H2,3H3,(H,21,23)/b16-8+/t20-/m0/s1
InChIKeyMKCYPCYKKAGBBI-GNYRPXIHSA-N
XLogP2.45
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
(3S)-4-{[4-(But-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 5288615
alpha-Sulfone 27c
CID 11589973
2-(4-Phenoxy-benzenesulfonylmethyl)-1-prop-2-ynyl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10001843
(S)-4-(4-butoxyphenylsulfonyl)-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 10502046
(S)-4-(4-Methoxy-benzenesulfonyl)-2,2-dimethyl-[1,4]thiazonane-3-carboxylic acid hydroxyamide
CID 10549114
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
CID 10599594
4-(Methanesulfonyl-propyl-amino)-1-(4-methoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 11797154
N-Hydroxy-2-methyl-3-(4-phenoxy-benzenesulfonyl)-2-prop-2-ynylamino-propionamide
CID 21130562
(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide
CID 44564340
(R)-1-(4-Butoxy-benzenesulfonyl)-4-methylene-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10522080
(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10526788

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide (CID 142160384) is (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide is C=C/C=C(\C=C)Oc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN2CC)cc1.
What is the InChIKey of (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MKCYPCYKKAGBBI-GNYRPXIHSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-8-16(5-2)27-17-9-11-18(12-10-17)28(25,26)15-20(19(23)21-24)13-7-14-22(20)6-3/h4-5,8-12,24H,1-2,6-7,13-15H2,3H3,(H,21,23)/b16-8+/t20-/m0/s1.
What are the key properties of (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide?
(2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]sulfonylmethyl]-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 142160384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).