4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide

C22H32N4O5S — CID 24860425

IUPAC4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-4-7-14-23-18-8-10-19(11-9-18)32(30,31)17-22(20(27)24-29)12-15-26(16-13-22)21(28)25(5-2)6-3/h8-11,23,29H,5-6,12-17H2,1-3H3,(H,24,27)
InChIKeyHGILVKJBXAXGDH-UHFFFAOYSA-N
MW464.59 g/mol
LogP1.94
Rot. Bonds8

About 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide

4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide (PubChem CID 24860425) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide
PubChem CID24860425
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide
SMILESCC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-4-7-14-23-18-8-10-19(11-9-18)32(30,31)17-22(20(27)24-29)12-15-26(16-13-22)21(28)25(5-2)6-3/h8-11,23,29H,5-6,12-17H2,1-3H3,(H,24,27)
InChIKeyHGILVKJBXAXGDH-UHFFFAOYSA-N
XLogP1.94
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.94
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]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide?
The IUPAC name of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide (CID 24860425) is 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide?
The canonical SMILES for 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide is CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1.
What is the InChIKey of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide?
The InChIKey is HGILVKJBXAXGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-4-7-14-23-18-8-10-19(11-9-18)32(30,31)17-22(20(27)24-29)12-15-26(16-13-22)21(28)25(5-2)6-3/h8-11,23,29H,5-6,12-17H2,1-3H3,(H,24,27).
What are the key properties of 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide?
4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide has a molecular weight of 464.59 g/mol, XLogP of 1.94, 8 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]-1-N,1-N-diethyl-4-N-hydroxypiperidine-1,4-dicarboxamide is sourced from PubChem (CID 24860425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).