2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C26H34N6O5S — CID 87273768

IUPAC2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(C)CCCOc1ccc(C2=CCC(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)C=C2)cc1
InChIInChI=1S/C26H34N6O5S/c1-30(2)12-3-17-37-23-8-4-20(5-9-23)21-6-10-24(11-7-21)38(35,36)32-15-13-31(14-16-32)26-27-18-22(19-28-26)25(33)29-34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H,29,33)
InChIKeyJRJRIWGGNQAHFG-UHFFFAOYSA-N
MW542.66 g/mol
LogP1.79
Rot. Bonds10

About 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 87273768) has the molecular formula C26H34N6O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID87273768
Molecular FormulaC26H34N6O5S
Molecular Weight542.66 g/mol
Exact Mass542.23
IUPAC Name2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCN(C)CCCOc1ccc(C2=CCC(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)C=C2)cc1
InChIInChI=1S/C26H34N6O5S/c1-30(2)12-3-17-37-23-8-4-20(5-9-23)21-6-10-24(11-7-21)38(35,36)32-15-13-31(14-16-32)26-27-18-22(19-28-26)25(33)29-34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H,29,33)
InChIKeyJRJRIWGGNQAHFG-UHFFFAOYSA-N
XLogP1.79
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 87273768) is 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CN(C)CCCOc1ccc(C2=CCC(S(=O)(=O)N3CCN(c4ncc(C(=O)NO)cn4)CC3)C=C2)cc1.
What is the InChIKey of 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is JRJRIWGGNQAHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5S/c1-30(2)12-3-17-37-23-8-4-20(5-9-23)21-6-10-24(11-7-21)38(35,36)32-15-13-31(14-16-32)26-27-18-22(19-28-26)25(33)29-34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H,29,33).
What are the key properties of 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 87273768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).