N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide

C18H29BrN4O4S — CID 163527589

IUPACN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide
SMILESCCCCCCC(CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1)N(O)C=O
InChIInChI=1S/C18H29BrN4O4S/c1-2-3-4-5-6-17(23(25)15-24)14-28(26,27)22-11-9-21(10-12-22)18-8-7-16(19)13-20-18/h7-8,13,15,17,25H,2-6,9-12,14H2,1H3
InChIKeyDQBWAFHVUNEAKZ-UHFFFAOYSA-N
MW477.43 g/mol
LogP2.48
Rot. Bonds11

About N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide

N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide (PubChem CID 163527589) has the molecular formula C18H29BrN4O4S and a molecular weight of 477.43 g/mol. Its IUPAC name is N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide
PubChem CID163527589
Molecular FormulaC18H29BrN4O4S
Molecular Weight477.43 g/mol
Exact Mass476.11
IUPAC NameN-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide
SMILESCCCCCCC(CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1)N(O)C=O
InChIInChI=1S/C18H29BrN4O4S/c1-2-3-4-5-6-17(23(25)15-24)14-28(26,27)22-11-9-21(10-12-22)18-8-7-16(19)13-20-18/h7-8,13,15,17,25H,2-6,9-12,14H2,1H3
InChIKeyDQBWAFHVUNEAKZ-UHFFFAOYSA-N
XLogP2.48
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide (CID 163527589) is N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide is CCCCCCC(CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1)N(O)C=O.
What is the InChIKey of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide?
The InChIKey is DQBWAFHVUNEAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O4S/c1-2-3-4-5-6-17(23(25)15-24)14-28(26,27)22-11-9-21(10-12-22)18-8-7-16(19)13-20-18/h7-8,13,15,17,25H,2-6,9-12,14H2,1H3.
What are the key properties of N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide?
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide has a molecular weight of 477.43 g/mol, XLogP of 2.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 163527589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).