4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide

C17H16F2N4O4S2 — CID 59406194

IUPAC4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)cn2)CC1
InChIInChI=1S/C17H16F2N4O4S2/c18-16(19)14-9-13-12(3-4-20-17(13)22-14)11-1-2-15(21-10-11)29(26,27)23-5-7-28(24,25)8-6-23/h1-4,9-10,16H,5-8H2,(H,20,22)
InChIKeyNDRAQBWNNQVCHM-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.98
Rot. Bonds4

About 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide

4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59406194) has the molecular formula C17H16F2N4O4S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide
PubChem CID59406194
Molecular FormulaC17H16F2N4O4S2
Molecular Weight442.47 g/mol
Exact Mass442.06
IUPAC Name4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)cn2)CC1
InChIInChI=1S/C17H16F2N4O4S2/c18-16(19)14-9-13-12(3-4-20-17(13)22-14)11-1-2-15(21-10-11)29(26,27)23-5-7-28(24,25)8-6-23/h1-4,9-10,16H,5-8H2,(H,20,22)
InChIKeyNDRAQBWNNQVCHM-UHFFFAOYSA-N
XLogP1.98
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
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
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
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
N-(1,1-dioxothian-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591575
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591576
N-(5-(3-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 50925575
N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 52947519
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-pyrimidinesulfonamide
CID 59406262

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide (CID 59406194) is 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)F)cc34)cn2)CC1.
What is the InChIKey of 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is NDRAQBWNNQVCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O4S2/c18-16(19)14-9-13-12(3-4-20-17(13)22-14)11-1-2-15(21-10-11)29(26,27)23-5-7-28(24,25)8-6-23/h1-4,9-10,16H,5-8H2,(H,20,22).
What are the key properties of 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide?
4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 442.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).