5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

C21H25N5O3S2 — CID 20939824

IUPAC5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)s2)n[nH]1
InChIInChI=1S/C21H25N5O3S2/c27-20-9-7-18(23-24-20)19-8-10-21(30-19)31(28,29)22-11-4-12-25-13-15-26(16-14-25)17-5-2-1-3-6-17/h1-3,5-10,22H,4,11-16H2,(H,24,27)
InChIKeyRWCXYKARAOSUSO-UHFFFAOYSA-N
MW459.60 g/mol
LogP1.99
Rot. Bonds8

About 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide

5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 20939824) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID20939824
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)s2)n[nH]1
InChIInChI=1S/C21H25N5O3S2/c27-20-9-7-18(23-24-20)19-8-10-21(30-19)31(28,29)22-11-4-12-25-13-15-26(16-14-25)17-5-2-1-3-6-17/h1-3,5-10,22H,4,11-16H2,(H,24,27)
InChIKeyRWCXYKARAOSUSO-UHFFFAOYSA-N
XLogP1.99
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide (CID 20939824) is 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is O=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)s2)n[nH]1.
What is the InChIKey of 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is RWCXYKARAOSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c27-20-9-7-18(23-24-20)19-8-10-21(30-19)31(28,29)22-11-4-12-25-13-15-26(16-14-25)17-5-2-1-3-6-17/h1-3,5-10,22H,4,11-16H2,(H,24,27).
What are the key properties of 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide?
5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 459.60 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 20939824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).