5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide

C13H12BrClFNO2S3 — CID 126180205

IUPAC5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCSCc1c(F)cccc1Cl)c1ccc(Br)s1
InChIInChI=1S/C13H12BrClFNO2S3/c14-12-4-5-13(21-12)22(18,19)17-6-7-20-8-9-10(15)2-1-3-11(9)16/h1-5,17H,6-8H2
InChIKeyPOPHEZZYEZNVSZ-UHFFFAOYSA-N
MW444.80 g/mol
LogP4.51
Rot. Bonds7

About 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide

5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide (PubChem CID 126180205) has the molecular formula C13H12BrClFNO2S3 and a molecular weight of 444.80 g/mol. Its IUPAC name is 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide
PubChem CID126180205
Molecular FormulaC13H12BrClFNO2S3
Molecular Weight444.80 g/mol
Exact Mass442.89
IUPAC Name5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCSCc1c(F)cccc1Cl)c1ccc(Br)s1
InChIInChI=1S/C13H12BrClFNO2S3/c14-12-4-5-13(21-12)22(18,19)17-6-7-20-8-9-10(15)2-1-3-11(9)16/h1-5,17H,6-8H2
InChIKeyPOPHEZZYEZNVSZ-UHFFFAOYSA-N
XLogP4.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 54.51
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-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100678796
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126035196
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46772900
N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide
CID 70939394
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]naphthalene-1-sulfonamide
CID 3513225
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
5-bromo-N-(4-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 115638717
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
5-bromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-sulfonamide
CID 22202975
5-bromo-N-[2-(3,5-difluorophenyl)ethyl]thiophene-2-sulfonamide
CID 62305247

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide (CID 126180205) is 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide is O=S(=O)(NCCSCc1c(F)cccc1Cl)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide?
The InChIKey is POPHEZZYEZNVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNO2S3/c14-12-4-5-13(21-12)22(18,19)17-6-7-20-8-9-10(15)2-1-3-11(9)16/h1-5,17H,6-8H2.
What are the key properties of 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide?
5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide has a molecular weight of 444.80 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 126180205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).