6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide

C18H18F2N4O4S2 — CID 59406216

IUPAC6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)nc2)CC1
InChIInChI=1S/C18H18F2N4O4S2/c19-17(20)16-9-14-13(3-6-21-18(14)23-16)15-2-1-12(10-22-15)30(27,28)24-11-4-7-29(25,26)8-5-11/h1-3,6,9-11,17,24H,4-5,7-8H2,(H,21,23)
InChIKeyFXRCVVFQRPJXHJ-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.42
Rot. Bonds5

About 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide

6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide (PubChem CID 59406216) has the molecular formula C18H18F2N4O4S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
PubChem CID59406216
Molecular FormulaC18H18F2N4O4S2
Molecular Weight456.50 g/mol
Exact Mass456.07
IUPAC Name6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)nc2)CC1
InChIInChI=1S/C18H18F2N4O4S2/c19-17(20)16-9-14-13(3-6-21-18(14)23-16)15-2-1-12(10-22-15)30(27,28)24-11-4-7-29(25,26)8-5-11/h1-3,6,9-11,17,24H,4-5,7-8H2,(H,21,23)
InChIKeyFXRCVVFQRPJXHJ-UHFFFAOYSA-N
XLogP2.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
CID 25118862
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-(2-Aminoethyl)-5-{1h-Pyrrolo[2,3-B]pyridin-3-Yl}thiophene-2-Sulfonamide
CID 71581422
N-Cyclopentyl-2-[4-(Trifluoromethyl)phenyl]-3h-Imidazo[4,5-B]pyridine-7-Sulfonamide
CID 91754984
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
Cyclohexyl-[4-(1-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415979

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide (CID 59406216) is 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide is O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)nc2)CC1.
What is the InChIKey of 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide?
The InChIKey is FXRCVVFQRPJXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O4S2/c19-17(20)16-9-14-13(3-6-21-18(14)23-16)15-2-1-12(10-22-15)30(27,28)24-11-4-7-29(25,26)8-5-11/h1-3,6,9-11,17,24H,4-5,7-8H2,(H,21,23).
What are the key properties of 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide?
6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide has a molecular weight of 456.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 59406216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).