N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide

C13H13BrFNO2S3 — CID 8813976

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1ccc(Br)s1)c1ccc(F)cc1
InChIInChI=1S/C13H13BrFNO2S3/c14-13-6-3-11(20-13)9-19-8-7-16-21(17,18)12-4-1-10(15)2-5-12/h1-6,16H,7-9H2
InChIKeyFHDGTPQKBZOJFC-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.86
Rot. Bonds7

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 8813976) has the molecular formula C13H13BrFNO2S3 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID8813976
Molecular FormulaC13H13BrFNO2S3
Molecular Weight410.36 g/mol
Exact Mass408.93
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCSCc1ccc(Br)s1)c1ccc(F)cc1
InChIInChI=1S/C13H13BrFNO2S3/c14-13-6-3-11(20-13)9-19-8-7-16-21(17,18)12-4-1-10(15)2-5-12/h1-6,16H,7-9H2
InChIKeyFHDGTPQKBZOJFC-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide (CID 8813976) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCSCc1ccc(Br)s1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is FHDGTPQKBZOJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2S3/c14-13-6-3-11(20-13)9-19-8-7-16-21(17,18)12-4-1-10(15)2-5-12/h1-6,16H,7-9H2.
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 410.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 8813976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).