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

C18H20N4O4S2 — CID 59406184

IUPACN-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIInChI=1S/C18H20N4O4S2/c1-12-10-16-15(4-7-19-18(16)21-12)17-3-2-14(11-20-17)28(25,26)22-13-5-8-27(23,24)9-6-13/h2-4,7,10-11,13,22H,5-6,8-9H2,1H3,(H,19,21)
InChIKeyXTZAKDCUSWPOCM-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.79
Rot. Bonds4

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

N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide (PubChem CID 59406184) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide
PubChem CID59406184
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIInChI=1S/C18H20N4O4S2/c1-12-10-16-15(4-7-19-18(16)21-12)17-3-2-14(11-20-17)28(25,26)22-13-5-8-27(23,24)9-6-13/h2-4,7,10-11,13,22H,5-6,8-9H2,1H3,(H,19,21)
InChIKeyXTZAKDCUSWPOCM-UHFFFAOYSA-N
XLogP1.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide (CID 59406184) is N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide is Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide?
The InChIKey is XTZAKDCUSWPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-12-10-16-15(4-7-19-18(16)21-12)17-3-2-14(11-20-17)28(25,26)22-13-5-8-27(23,24)9-6-13/h2-4,7,10-11,13,22H,5-6,8-9H2,1H3,(H,19,21).
What are the key properties of N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide?
N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide has a molecular weight of 420.52 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 59406184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).