5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H16Cl3FN4O2S2 — CID 145181859

IUPAC5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C19H16Cl3FN4O2S2/c1-19(2)8-27(16-5-14(22)13(21)4-11(16)19)7-10-3-15(23)17(6-12(10)20)31(28,29)26-18-24-9-25-30-18/h3-6,9H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyLKJMFAVCADFSKA-UHFFFAOYSA-N
MW521.85 g/mol
LogP5.74
Rot. Bonds5

About 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145181859) has the molecular formula C19H16Cl3FN4O2S2 and a molecular weight of 521.85 g/mol. Its IUPAC name is 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID145181859
Molecular FormulaC19H16Cl3FN4O2S2
Molecular Weight521.85 g/mol
Exact Mass519.98
IUPAC Name5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C19H16Cl3FN4O2S2/c1-19(2)8-27(16-5-14(22)13(21)4-11(16)19)7-10-3-15(23)17(6-12(10)20)31(28,29)26-18-24-9-25-30-18/h3-6,9H,7-8H2,1-2H3,(H,24,25,26)
InChIKeyLKJMFAVCADFSKA-UHFFFAOYSA-N
XLogP5.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145181906
5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145181966
5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
2,5-difluoro-4-[[(2S,3R)-3-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284261
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
5-chloro-2-fluoro-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate
CID 170092063
2,5-difluoro-4-[[(2R,4R)-4-methyl-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 157465338
5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
CID 137382312
2,5-difluoro-4-[[(2S)-2-phenylpiperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284018
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145181859) is 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC1(C)CN(Cc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LKJMFAVCADFSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN4O2S2/c1-19(2)8-27(16-5-14(22)13(21)4-11(16)19)7-10-3-15(23)17(6-12(10)20)31(28,29)26-18-24-9-25-30-18/h3-6,9H,7-8H2,1-2H3,(H,24,25,26).
What are the key properties of 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 521.85 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145181859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).