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

C26H29N3O7S — CID 45378254

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIInChI=1S/C26H29N3O7S/c1-4-5-16-36-19-10-12-20(13-11-19)37(34,35)29(17-18(2)3)23(24(30)27-33)14-15-28-25(31)21-8-6-7-9-22(21)26(28)32/h6-13,18,23,33H,14-17H2,1-3H3,(H,27,30)/t23-/m1/s1
InChIKeyWMJKIJLFVOMJDF-HSZRJFAPSA-N
MW527.60 g/mol
LogP2.30
Rot. Bonds11

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide (PubChem CID 45378254) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
PubChem CID45378254
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIInChI=1S/C26H29N3O7S/c1-4-5-16-36-19-10-12-20(13-11-19)37(34,35)29(17-18(2)3)23(24(30)27-33)14-15-28-25(31)21-8-6-7-9-22(21)26(28)32/h6-13,18,23,33H,14-17H2,1-3H3,(H,27,30)/t23-/m1/s1
InChIKeyWMJKIJLFVOMJDF-HSZRJFAPSA-N
XLogP2.30
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.30
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide (CID 45378254) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide is CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
The InChIKey is WMJKIJLFVOMJDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-4-5-16-36-19-10-12-20(13-11-19)37(34,35)29(17-18(2)3)23(24(30)27-33)14-15-28-25(31)21-8-6-7-9-22(21)26(28)32/h6-13,18,23,33H,14-17H2,1-3H3,(H,27,30)/t23-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide has a molecular weight of 527.60 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide is sourced from PubChem (CID 45378254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).