4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide

C20H29N3O6S2 — CID 24860423

IUPAC4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIInChI=1S/C20H29N3O6S2/c1-4-5-12-21-17-6-8-18(9-7-17)30(26,27)15-20(19(24)22-25)10-13-23(14-11-20)31(28,29)16(2)3/h6-9,16,21,25H,10-15H2,1-3H3,(H,22,24)
InChIKeyCIPRRERRNXDHQR-UHFFFAOYSA-N
MW471.60 g/mol
LogP1.22
Rot. Bonds8

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

4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 24860423) has the molecular formula C20H29N3O6S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID24860423
Molecular FormulaC20H29N3O6S2
Molecular Weight471.60 g/mol
Exact Mass471.15
IUPAC Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIInChI=1S/C20H29N3O6S2/c1-4-5-12-21-17-6-8-18(9-7-17)30(26,27)15-20(19(24)22-25)10-13-23(14-11-20)31(28,29)16(2)3/h6-9,16,21,25H,10-15H2,1-3H3,(H,22,24)
InChIKeyCIPRRERRNXDHQR-UHFFFAOYSA-N
XLogP1.22
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.22
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': '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-propan-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide (CID 24860423) is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide is CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1.
What is the InChIKey of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is CIPRRERRNXDHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S2/c1-4-5-12-21-17-6-8-18(9-7-17)30(26,27)15-20(19(24)22-25)10-13-23(14-11-20)31(28,29)16(2)3/h6-9,16,21,25H,10-15H2,1-3H3,(H,22,24).
What are the key properties of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide?
4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-N-hydroxy-1-propan-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24860423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).