N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C15H11ClFN3O3S2 — CID 53135075

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2csc(S(=O)(=O)NCc3ccc(F)cc3Cl)c2)n[nH]1
InChIInChI=1S/C15H11ClFN3O3S2/c16-12-6-11(17)2-1-9(12)7-18-25(22,23)15-5-10(8-24-15)13-3-4-14(21)20-19-13/h1-6,8,18H,7H2,(H,20,21)
InChIKeyYKIFCTZAWKVEJA-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.77
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 53135075) has the molecular formula C15H11ClFN3O3S2 and a molecular weight of 399.86 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID53135075
Molecular FormulaC15H11ClFN3O3S2
Molecular Weight399.86 g/mol
Exact Mass398.99
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2csc(S(=O)(=O)NCc3ccc(F)cc3Cl)c2)n[nH]1
InChIInChI=1S/C15H11ClFN3O3S2/c16-12-6-11(17)2-1-9(12)7-18-25(22,23)15-5-10(8-24-15)13-3-4-14(21)20-19-13/h1-6,8,18H,7H2,(H,20,21)
InChIKeyYKIFCTZAWKVEJA-UHFFFAOYSA-N
XLogP2.77
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134876
N-(2,5-difluorophenyl)-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134865
N-(3-chloro-4-fluorophenyl)-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134934
N-[(3-methylphenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134955
N-(cyclopropylmethyl)-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53135082
N-(3,4-difluorophenyl)-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134936
N-cycloheptyl-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134880
2,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]thiophene-3-sulfonamide
CID 3768405
N-(4-methoxyphenyl)-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 53134871
N-[(2-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 46396342
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3338012
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 53135075) is N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is O=c1ccc(-c2csc(S(=O)(=O)NCc3ccc(F)cc3Cl)c2)n[nH]1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is YKIFCTZAWKVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O3S2/c16-12-6-11(17)2-1-9(12)7-18-25(22,23)15-5-10(8-24-15)13-3-4-14(21)20-19-13/h1-6,8,18H,7H2,(H,20,21).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 399.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-4-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 53135075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).