N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide

C15H15ClFNO2S2 — CID 3291034

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C15H15ClFNO2S2/c16-13-3-1-2-12(10-13)11-21-9-8-18-22(19,20)15-6-4-14(17)5-7-15/h1-7,10,18H,8-9,11H2
InChIKeyNKIHOXIEZGGRGB-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.69
Rot. Bonds7

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 3291034) has the molecular formula C15H15ClFNO2S2 and a molecular weight of 359.88 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID3291034
Molecular FormulaC15H15ClFNO2S2
Molecular Weight359.88 g/mol
Exact Mass359.02
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C15H15ClFNO2S2/c16-13-3-1-2-12(10-13)11-21-9-8-18-22(19,20)15-6-4-14(17)5-7-15/h1-7,10,18H,8-9,11H2
InChIKeyNKIHOXIEZGGRGB-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2274954
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100690126
2,5-dichloro-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 3926813
N-[2-(3-chlorophenyl)ethyl]-N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]acetamide
CID 113057110
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]naphthalene-2-sulfonamide
CID 3886966
4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 100690360
3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 126173213
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126035196
methyl 4-[2-[(3-chlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 43909343

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide (CID 3291034) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCSCc1cccc(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is NKIHOXIEZGGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S2/c16-13-3-1-2-12(10-13)11-21-9-8-18-22(19,20)15-6-4-14(17)5-7-15/h1-7,10,18H,8-9,11H2.
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 359.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3291034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).