N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C18H19N3O4S2 — CID 23648953

IUPACN-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C18H19N3O4S2/c22-26(23)11-7-14(8-12-26)21-27(24,25)15-3-1-13(2-4-15)16-5-9-19-18-17(16)6-10-20-18/h1-6,9-10,14,21H,7-8,11-12H2,(H,19,20)
InChIKeyDKWGAYFHMCUJEN-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.09
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 23648953) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID23648953
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C18H19N3O4S2/c22-26(23)11-7-14(8-12-26)21-27(24,25)15-3-1-13(2-4-15)16-5-9-19-18-17(16)6-10-20-18/h1-6,9-10,14,21H,7-8,11-12H2,(H,19,20)
InChIKeyDKWGAYFHMCUJEN-UHFFFAOYSA-N
XLogP2.09
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 23648953) is N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is DKWGAYFHMCUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c22-26(23)11-7-14(8-12-26)21-27(24,25)15-3-1-13(2-4-15)16-5-9-19-18-17(16)6-10-20-18/h1-6,9-10,14,21H,7-8,11-12H2,(H,19,20).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 405.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 23648953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).