4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline

C15H17BrN4O2S — CID 10982183

IUPAC4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIInChI=1S/C15H17BrN4O2S/c16-14-9-13(10-15(19-14)20-7-5-18-6-8-20)23(21,22)12-3-1-11(17)2-4-12/h1-4,9-10,18H,5-8,17H2
InChIKeyKSMWSYNAJGWNMR-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.67
Rot. Bonds3

About 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline

4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline (PubChem CID 10982183) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline
PubChem CID10982183
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIInChI=1S/C15H17BrN4O2S/c16-14-9-13(10-15(19-14)20-7-5-18-6-8-20)23(21,22)12-3-1-11(17)2-4-12/h1-4,9-10,18H,5-8,17H2
InChIKeyKSMWSYNAJGWNMR-UHFFFAOYSA-N
XLogP1.67
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline?
The IUPAC name of 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline (CID 10982183) is 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline.
What is the SMILES notation for 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline?
The canonical SMILES for 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline is Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1.
What is the InChIKey of 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline?
The InChIKey is KSMWSYNAJGWNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c16-14-9-13(10-15(19-14)20-7-5-18-6-8-20)23(21,22)12-3-1-11(17)2-4-12/h1-4,9-10,18H,5-8,17H2.
What are the key properties of 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline?
4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline has a molecular weight of 397.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-6-piperazin-1-yl-4-pyridinyl)sulfonyl]aniline is sourced from PubChem (CID 10982183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).