5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H19Cl2FN4O2S2 — CID 130454906

IUPAC5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNC(CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2FN4O2S2/c1-23-14(8-12-3-2-4-13(20)7-12)11-25-17-10-16(22)18(9-15(17)21)30(27,28)26-19-24-5-6-29-19/h2-7,9-10,14,23,25H,8,11H2,1H3,(H,24,26)
InChIKeyFWTSVDUGGJATCN-UHFFFAOYSA-N
MW489.43 g/mol
LogP4.63
Rot. Bonds9

About 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 130454906) has the molecular formula C19H19Cl2FN4O2S2 and a molecular weight of 489.43 g/mol. Its IUPAC name is 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID130454906
Molecular FormulaC19H19Cl2FN4O2S2
Molecular Weight489.43 g/mol
Exact Mass488.03
IUPAC Name5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNC(CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2FN4O2S2/c1-23-14(8-12-3-2-4-13(20)7-12)11-25-17-10-16(22)18(9-15(17)21)30(27,28)26-19-24-5-6-29-19/h2-7,9-10,14,23,25H,8,11H2,1H3,(H,24,26)
InChIKeyFWTSVDUGGJATCN-UHFFFAOYSA-N
XLogP4.63
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-4-[[3-(3-fluorophenyl)-2-(methylamino)propyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454779
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
5-chloro-2-fluoro-4-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162073504
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 155390631
4-[[(7S)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(7R)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159627078
4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251761
5-chloro-2-fluoro-4-[[(1R)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585183

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 130454906) is 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CNC(CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1cccc(Cl)c1.
What is the InChIKey of 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is FWTSVDUGGJATCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O2S2/c1-23-14(8-12-3-2-4-13(20)7-12)11-25-17-10-16(22)18(9-15(17)21)30(27,28)26-19-24-5-6-29-19/h2-7,9-10,14,23,25H,8,11H2,1H3,(H,24,26).
What are the key properties of 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 489.43 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 130454906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).