N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide

C18H13ClFNO3S2 — CID 90613039

IUPACN-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C18H13ClFNO3S2/c19-15-10-14(7-8-16(15)20)26(23,24)21-11-13-6-9-17(25-13)18(22)12-4-2-1-3-5-12/h1-10,21H,11H2
InChIKeyLIYKWSAIYKNYKX-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.25
Rot. Bonds6

About N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide

N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 90613039) has the molecular formula C18H13ClFNO3S2 and a molecular weight of 409.89 g/mol. Its IUPAC name is N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID90613039
Molecular FormulaC18H13ClFNO3S2
Molecular Weight409.89 g/mol
Exact Mass409.00
IUPAC NameN-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C18H13ClFNO3S2/c19-15-10-14(7-8-16(15)20)26(23,24)21-11-13-6-9-17(25-13)18(22)12-4-2-1-3-5-12/h1-10,21H,11H2
InChIKeyLIYKWSAIYKNYKX-UHFFFAOYSA-N
XLogP4.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-benzoylthiophen-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 90613246
N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 90613030
4-chloro-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]benzenesulfonamide
CID 90612294
3-chloro-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-4-methylbenzenesulfonamide
CID 90612314
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
3,4-difluoro-N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
CID 72717773
N-[(5-benzoylthiophen-2-yl)methyl]-5-ethyl-2-methoxybenzenesulfonamide
CID 90613047

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide (CID 90613039) is N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide is O=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is LIYKWSAIYKNYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S2/c19-15-10-14(7-8-16(15)20)26(23,24)21-11-13-6-9-17(25-13)18(22)12-4-2-1-3-5-12/h1-10,21H,11H2.
What are the key properties of N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 409.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90613039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).