6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide

C14H14BrFN2O2S2 — CID 7759664

IUPAC6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCc2ccc(Br)cc2F)nc1
InChIInChI=1S/C14H14BrFN2O2S2/c1-18(2)22(19,20)12-5-6-14(17-8-12)21-9-10-3-4-11(15)7-13(10)16/h3-8H,9H2,1-2H3
InChIKeyCNYOVECRKJATBI-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.53
Rot. Bonds5

About 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide

6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 7759664) has the molecular formula C14H14BrFN2O2S2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID7759664
Molecular FormulaC14H14BrFN2O2S2
Molecular Weight405.31 g/mol
Exact Mass403.97
IUPAC Name6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCc2ccc(Br)cc2F)nc1
InChIInChI=1S/C14H14BrFN2O2S2/c1-18(2)22(19,20)12-5-6-14(17-8-12)21-9-10-3-4-11(15)7-13(10)16/h3-8H,9H2,1-2H3
InChIKeyCNYOVECRKJATBI-UHFFFAOYSA-N
XLogP3.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194
N,N-dimethyl-6-[(2-phenoxyphenyl)methylsulfanyl]pyridine-3-sulfonamide
CID 7759724
N,N-dimethyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-sulfonamide
CID 30123931
N-(4-bromo-2-chlorophenyl)-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 24571729
4-[[6-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 60593593
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]ethanesulfonyl chloride
CID 103341263
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 103602501
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline
CID 64770211
4-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 31818108
6-[(2-chlorophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663670

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide (CID 7759664) is 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1ccc(SCc2ccc(Br)cc2F)nc1.
What is the InChIKey of 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is CNYOVECRKJATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S2/c1-18(2)22(19,20)12-5-6-14(17-8-12)21-9-10-3-4-11(15)7-13(10)16/h3-8H,9H2,1-2H3.
What are the key properties of 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 405.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 7759664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).