5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide

C22H24ClFN2O4S2 — CID 123782861

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide
SMILESCCC1=CN=C(N(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(Cl)c(C)cc2F)SC1
InChIInChI=1S/C22H24ClFN2O4S2/c1-5-15-11-25-22(31-13-15)26(12-16-6-7-17(29-3)9-20(16)30-4)32(27,28)21-10-18(23)14(2)8-19(21)24/h6-11H,5,12-13H2,1-4H3
InChIKeyWDLVAFDKRXFDHP-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.39
Rot. Bonds7

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide (PubChem CID 123782861) has the molecular formula C22H24ClFN2O4S2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide
PubChem CID123782861
Molecular FormulaC22H24ClFN2O4S2
Molecular Weight499.03 g/mol
Exact Mass498.09
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide
SMILESCCC1=CN=C(N(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(Cl)c(C)cc2F)SC1
InChIInChI=1S/C22H24ClFN2O4S2/c1-5-15-11-25-22(31-13-15)26(12-16-6-7-17(29-3)9-20(16)30-4)32(27,28)21-10-18(23)14(2)8-19(21)24/h6-11H,5,12-13H2,1-4H3
InChIKeyWDLVAFDKRXFDHP-UHFFFAOYSA-N
XLogP5.39
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146629958
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[ethyl(methyl)amino]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352886
2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-5-fluorobenzoic acid
CID 156703283
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352875
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
4-[[(1S,2S)-2-aminocyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 140862807
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
5-chloro-4-[[(4S,6R)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(4S,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159189532
5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429855
2,4,5-trifluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 67966730

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide (CID 123782861) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide is CCC1=CN=C(N(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(Cl)c(C)cc2F)SC1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide?
The InChIKey is WDLVAFDKRXFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O4S2/c1-5-15-11-25-22(31-13-15)26(12-16-6-7-17(29-3)9-20(16)30-4)32(27,28)21-10-18(23)14(2)8-19(21)24/h6-11H,5,12-13H2,1-4H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide has a molecular weight of 499.03 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(5-ethyl-6H-1,3-thiazin-2-yl)-2-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 123782861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).