N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide

C17H19N5O4S2 — CID 59406262

IUPACN-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide
SMILESCc1cc2c(-c3ncc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIInChI=1S/C17H19N5O4S2/c1-11-8-15-14(2-5-18-17(15)21-11)16-19-9-13(10-20-16)28(25,26)22-12-3-6-27(23,24)7-4-12/h2,5,8-10,12,22H,3-4,6-7H2,1H3,(H,18,21)
InChIKeyAUHMLXFXJCNEMM-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.18
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide

N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide (PubChem CID 59406262) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide
PubChem CID59406262
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC NameN-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide
SMILESCc1cc2c(-c3ncc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIInChI=1S/C17H19N5O4S2/c1-11-8-15-14(2-5-18-17(15)21-11)16-19-9-13(10-20-16)28(25,26)22-12-3-6-27(23,24)7-4-12/h2,5,8-10,12,22H,3-4,6-7H2,1H3,(H,18,21)
InChIKeyAUHMLXFXJCNEMM-UHFFFAOYSA-N
XLogP1.18
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide (CID 59406262) is N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide is Cc1cc2c(-c3ncc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide?
The InChIKey is AUHMLXFXJCNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S2/c1-11-8-15-14(2-5-18-17(15)21-11)16-19-9-13(10-20-16)28(25,26)22-12-3-6-27(23,24)7-4-12/h2,5,8-10,12,22H,3-4,6-7H2,1H3,(H,18,21).
What are the key properties of N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide?
N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide has a molecular weight of 421.50 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 59406262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).