3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

C22H17F3N6O4S3 — CID 71259882

IUPAC3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(S(C)(=O)=O)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C22H17F3N6O4S3/c1-30-19(7-8-27-30)17-9-13(22(23,24)25)3-5-15(17)18-11-31(37(2,32)33)20-10-14(4-6-16(18)20)38(34,35)29-21-26-12-28-36-21/h3-12H,1-2H3,(H,26,28,29)
InChIKeyXRXYWZPVAZVGDB-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.19
Rot. Bonds6

About 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 71259882) has the molecular formula C22H17F3N6O4S3 and a molecular weight of 582.61 g/mol. Its IUPAC name is 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
PubChem CID71259882
Molecular FormulaC22H17F3N6O4S3
Molecular Weight582.61 g/mol
Exact Mass582.04
IUPAC Name3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(S(C)(=O)=O)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIInChI=1S/C22H17F3N6O4S3/c1-30-19(7-8-27-30)17-9-13(22(23,24)25)3-5-15(17)18-11-31(37(2,32)33)20-10-14(4-6-16(18)20)38(34,35)29-21-26-12-28-36-21/h3-12H,1-2H3,(H,26,28,29)
InChIKeyXRXYWZPVAZVGDB-UHFFFAOYSA-N
XLogP4.19
TPSA128.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]indole-6-sulfonamide
CID 71607928
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711176
3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
CID 90388148
5-[4-chloro-2-(2-methylpyrazol-3-yl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
CID 86687351
3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259421
3-cyano-4-[2,4-dichloro-6-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717514
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598056
3-(4-cyano-2-methylphenyl)-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259310
3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56599017
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711761
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711834

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The IUPAC name of 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 71259882) is 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.
What is the SMILES notation for 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The canonical SMILES for 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(S(C)(=O)=O)c2cc(S(=O)(=O)Nc3ncns3)ccc12.
What is the InChIKey of 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
The InChIKey is XRXYWZPVAZVGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4S3/c1-30-19(7-8-27-30)17-9-13(22(23,24)25)3-5-15(17)18-11-31(37(2,32)33)20-10-14(4-6-16(18)20)38(34,35)29-21-26-12-28-36-21/h3-12H,1-2H3,(H,26,28,29).
What are the key properties of 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 582.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 71259882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).