(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide

C22H21N3O7S — CID 45378253

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIInChI=1S/C22H21N3O7S/c1-2-3-14-32-15-8-10-16(11-9-15)33(30,31)24-19(20(26)23-29)12-13-25-21(27)17-6-4-5-7-18(17)22(25)28/h4-11,19,24,29H,12-14H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyMWMRJYLEVAWDDL-LJQANCHMSA-N
MW471.49 g/mol
LogP0.93
Rot. Bonds9

About (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide (PubChem CID 45378253) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
PubChem CID45378253
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIInChI=1S/C22H21N3O7S/c1-2-3-14-32-15-8-10-16(11-9-15)33(30,31)24-19(20(26)23-29)12-13-25-21(27)17-6-4-5-7-18(17)22(25)28/h4-11,19,24,29H,12-14H2,1H3,(H,23,26)/t19-/m1/s1
InChIKeyMWMRJYLEVAWDDL-LJQANCHMSA-N
XLogP0.93
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2r)-4-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)-N-Hydroxy-2-{[(4'-Methoxybiphenyl-4-Yl)sulfonyl](Propan-2-Yloxy)amino}butanamide
CID 24936157
4-Benzoyl-1-(4-but-2-ynyloxy-benzenesulfonyl)-[1,4]diazepane-2-carboxylic acid hydroxyamide
CID 10183755
1-benzoyl-4-(4-(but-2-ynyloxy)phenylsulfonyl)-N-hydroxy-1,4-diazepane-5-carboxamide
CID 22644965
(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
CID 71680710
(1,3-Dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2570645
4-benzoyl-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide
CID 10526101
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[(4-phenylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 10767542
4-benzoyl-N-hydroxy-1-(4-methoxyphenylsulfonyl)-1,4-diazepane-2-carboxamide
CID 44323336
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(2-phenylbenzoyl)-1,4-diazepane-2-carboxamide
CID 44323426
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
CID 45378254
(E)-2-(((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)isoindolin-1-one
CID 156362738
2-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]sulfonylphenyl]-N-hydroxyacetamide
CID 127037444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide (CID 45378253) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide is CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
The InChIKey is MWMRJYLEVAWDDL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-2-3-14-32-15-8-10-16(11-9-15)33(30,31)24-19(20(26)23-29)12-13-25-21(27)17-6-4-5-7-18(17)22(25)28/h4-11,19,24,29H,12-14H2,1H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide has a molecular weight of 471.49 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide is sourced from PubChem (CID 45378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).