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

C16H14ClFN2O2S2 — CID 8813776

IUPAC3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1ccccc1CSCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O2S2/c17-15-9-14(5-6-16(15)18)24(21,22)20-7-8-23-11-13-4-2-1-3-12(13)10-19/h1-6,9,20H,7-8,11H2
InChIKeyWIYRBJWMUUKODQ-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.56
Rot. Bonds7

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

3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 8813776) has the molecular formula C16H14ClFN2O2S2 and a molecular weight of 384.89 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID8813776
Molecular FormulaC16H14ClFN2O2S2
Molecular Weight384.89 g/mol
Exact Mass384.02
IUPAC Name3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1ccccc1CSCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O2S2/c17-15-9-14(5-6-16(15)18)24(21,22)20-7-8-23-11-13-4-2-1-3-12(13)10-19/h1-6,9,20H,7-8,11H2
InChIKeyWIYRBJWMUUKODQ-UHFFFAOYSA-N
XLogP3.56
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide
CID 8813934
(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9190141
3-chloro-4-cyano-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 115588749
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834864
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
2,5-dichloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126034786
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]naphthalene-2-sulfonamide
CID 3886966
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
CID 3981315
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-N-[(2,3-dichlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3843570

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide (CID 8813776) is 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide is N#Cc1ccccc1CSCCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is WIYRBJWMUUKODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S2/c17-15-9-14(5-6-16(15)18)24(21,22)20-7-8-23-11-13-4-2-1-3-12(13)10-19/h1-6,9,20H,7-8,11H2.
What are the key properties of 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 384.89 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 8813776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).