N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide

C17H19F3N4O4S3 — CID 25119569

IUPACN-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide
SMILESCc1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)sc1S(=O)(=O)NC1CCS(O)(O)CC1
InChIInChI=1S/C17H19F3N4O4S3/c1-9-16(31(27,28)24-10-3-6-30(25,26)7-4-10)29-15(22-9)11-2-5-21-14-12(11)8-13(23-14)17(18,19)20/h2,5,8,10,24-26H,3-4,6-7H2,1H3,(H,21,23)
InChIKeySXDOKFCHRKNELY-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.20
Rot. Bonds4

About N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide

N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide (PubChem CID 25119569) has the molecular formula C17H19F3N4O4S3 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide
PubChem CID25119569
Molecular FormulaC17H19F3N4O4S3
Molecular Weight496.56 g/mol
Exact Mass496.05
IUPAC NameN-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide
SMILESCc1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)sc1S(=O)(=O)NC1CCS(O)(O)CC1
InChIInChI=1S/C17H19F3N4O4S3/c1-9-16(31(27,28)24-10-3-6-30(25,26)7-4-10)29-15(22-9)11-2-5-21-14-12(11)8-13(23-14)17(18,19)20/h2,5,8,10,24-26H,3-4,6-7H2,1H3,(H,21,23)
InChIKeySXDOKFCHRKNELY-UHFFFAOYSA-N
XLogP4.20
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide (CID 25119569) is N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide is Cc1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)sc1S(=O)(=O)NC1CCS(O)(O)CC1.
What is the InChIKey of N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide?
The InChIKey is SXDOKFCHRKNELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S3/c1-9-16(31(27,28)24-10-3-6-30(25,26)7-4-10)29-15(22-9)11-2-5-21-14-12(11)8-13(23-14)17(18,19)20/h2,5,8,10,24-26H,3-4,6-7H2,1H3,(H,21,23).
What are the key properties of N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide?
N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide has a molecular weight of 496.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 25119569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).