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

C21H22N6O4S2 — CID 59744593

IUPACN-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(Cn5ccnn5)cc34)cc2)CC1
InChIInChI=1S/C21H22N6O4S2/c28-32(29)11-6-16(7-12-32)25-33(30,31)18-3-1-15(2-4-18)19-5-8-22-21-20(19)13-17(24-21)14-27-10-9-23-26-27/h1-5,8-10,13,16,25H,6-7,11-12,14H2,(H,22,24)
InChIKeyQSVAKVTVKQXSBC-UHFFFAOYSA-N
MW486.58 g/mol
LogP1.73
Rot. Bonds6

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

N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 59744593) has the molecular formula C21H22N6O4S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID59744593
Molecular FormulaC21H22N6O4S2
Molecular Weight486.58 g/mol
Exact Mass486.11
IUPAC NameN-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(Cn5ccnn5)cc34)cc2)CC1
InChIInChI=1S/C21H22N6O4S2/c28-32(29)11-6-16(7-12-32)25-33(30,31)18-3-1-15(2-4-18)19-5-8-22-21-20(19)13-17(24-21)14-27-10-9-23-26-27/h1-5,8-10,13,16,25H,6-7,11-12,14H2,(H,22,24)
InChIKeyQSVAKVTVKQXSBC-UHFFFAOYSA-N
XLogP1.73
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 59744593) is N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(Cn5ccnn5)cc34)cc2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is QSVAKVTVKQXSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S2/c28-32(29)11-6-16(7-12-32)25-33(30,31)18-3-1-15(2-4-18)19-5-8-22-21-20(19)13-17(24-21)14-27-10-9-23-26-27/h1-5,8-10,13,16,25H,6-7,11-12,14H2,(H,22,24).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 486.58 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59744593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).