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

C17H24N4O3S2 — CID 20939805

IUPACN-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCCCCC3)s2)n[nH]1
InChIInChI=1S/C17H24N4O3S2/c22-16-8-6-14(19-20-16)15-7-9-17(25-15)26(23,24)18-10-5-13-21-11-3-1-2-4-12-21/h6-9,18H,1-5,10-13H2,(H,20,22)
InChIKeyRIBIRVMFKLDXGS-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.04
Rot. Bonds7

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

N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 20939805) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID20939805
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC NameN-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCCCCC3)s2)n[nH]1
InChIInChI=1S/C17H24N4O3S2/c22-16-8-6-14(19-20-16)15-7-9-17(25-15)26(23,24)18-10-5-13-21-11-3-1-2-4-12-21/h6-9,18H,1-5,10-13H2,(H,20,22)
InChIKeyRIBIRVMFKLDXGS-UHFFFAOYSA-N
XLogP2.04
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-({4-[(3-isopropoxypropyl)(methyl)amino]piperidino}sulfonyl)-2-thienyl]-3(2H)-pyridazinone
CID 20939799
3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 20939800
N-Butyl-5-(6-oxo-1,6-dihydropyridazin-3-YL)-N-[(thiophen-2-YL)methyl]thiophene-2-sulfonamide
CID 20939863
6-[5-({4-[Methyl(propan-2-YL)amino]piperidin-1-YL}sulfonyl)thiophen-2-YL]-2,3-dihydropyridazin-3-one
CID 20939822
N-cyclohexyl-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 6624608
N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20922994
N,N-bis(2-methylpropyl)-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20923044
N-butyl-N-methyl-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20923054
5-(6-Oxo-1,6-dihydropyridazin-3-YL)-N-[2-(pyrrolidin-1-YL)ethyl]thiophene-2-sulfonamide
CID 20939807
5-(6-Oxo-1,6-dihydropyridazin-3-YL)-N-({1-[2-(thiophen-2-YL)ethyl]piperidin-4-YL}methyl)thiophene-2-sulfonamide
CID 20939857
N,N-dibutyl-5-(6-oxo-1,6-dihydropyridazin-3-yl)thiophene-2-sulfonamide
CID 20923009
6-{5-[(4-Methylpiperidin-1-YL)sulfonyl]thiophen-2-YL}-2,3-dihydropyridazin-3-one
CID 20923022

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 20939805) is N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is O=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCCCCC3)s2)n[nH]1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is RIBIRVMFKLDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c22-16-8-6-14(19-20-16)15-7-9-17(25-15)26(23,24)18-10-5-13-21-11-3-1-2-4-12-21/h6-9,18H,1-5,10-13H2,(H,20,22).
What are the key properties of N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 396.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20939805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).