4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide

C19H29BrN4O5S — CID 10601640

IUPAC4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
SMILESCCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIInChI=1S/C19H29BrN4O5S/c1-3-4-5-6-11-22(2)19(26)23-12-13-24(17(14-23)18(25)21-27)30(28,29)16-9-7-15(20)8-10-16/h7-10,17,27H,3-6,11-14H2,1-2H3,(H,21,25)
InChIKeyQMHSEIOSCQWTPQ-UHFFFAOYSA-N
MW505.44 g/mol
LogP2.26
Rot. Bonds8

About 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide

4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide (PubChem CID 10601640) has the molecular formula C19H29BrN4O5S and a molecular weight of 505.44 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
PubChem CID10601640
Molecular FormulaC19H29BrN4O5S
Molecular Weight505.44 g/mol
Exact Mass504.10
IUPAC Name4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide
SMILESCCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIInChI=1S/C19H29BrN4O5S/c1-3-4-5-6-11-22(2)19(26)23-12-13-24(17(14-23)18(25)21-27)30(28,29)16-9-7-15(20)8-10-16/h7-10,17,27H,3-6,11-14H2,1-2H3,(H,21,25)
InChIKeyQMHSEIOSCQWTPQ-UHFFFAOYSA-N
XLogP2.26
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide (CID 10601640) is 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide is CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
The InChIKey is QMHSEIOSCQWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O5S/c1-3-4-5-6-11-22(2)19(26)23-12-13-24(17(14-23)18(25)21-27)30(28,29)16-9-7-15(20)8-10-16/h7-10,17,27H,3-6,11-14H2,1-2H3,(H,21,25).
What are the key properties of 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide?
4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide has a molecular weight of 505.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-1-N-hexyl-3-N-hydroxy-1-N-methylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 10601640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).