4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide

C25H29N3O5S — CID 24860426

IUPAC4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H29N3O5S/c1-3-4-15-26-20-9-11-21(12-10-20)34(32,33)18-25(24(30)27-31)13-16-28(17-14-25)23(29)22-8-6-5-7-19(22)2/h5-12,26,31H,13-18H2,1-2H3,(H,27,30)
InChIKeyIHSDOJRAORURAS-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.63
Rot. Bonds7

About 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide

4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide (PubChem CID 24860426) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide
PubChem CID24860426
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H29N3O5S/c1-3-4-15-26-20-9-11-21(12-10-20)34(32,33)18-25(24(30)27-31)13-16-28(17-14-25)23(29)22-8-6-5-7-19(22)2/h5-12,26,31H,13-18H2,1-2H3,(H,27,30)
InChIKeyIHSDOJRAORURAS-UHFFFAOYSA-N
XLogP2.63
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide (CID 24860426) is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide is CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide?
The InChIKey is IHSDOJRAORURAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-3-4-15-26-20-9-11-21(12-10-20)34(32,33)18-25(24(30)27-31)13-16-28(17-14-25)23(29)22-8-6-5-7-19(22)2/h5-12,26,31H,13-18H2,1-2H3,(H,27,30).
What are the key properties of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide?
4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-(2-methylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 24860426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).