3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide

C19H13Cl2N5O3S — CID 159548045

About 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide

3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 159548045) has the molecular formula C19H13Cl2N5O3S and a molecular weight of 463.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide
• PubChem CID: 159548045
• Molecular Formula: C19H13Cl2N5O3S
• Molecular Weight: 463.32 g/mol
• Exact Mass: 462.02
• IUPAC Name: 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide
• SMILES: [2H]c1c(C)cnc(C(=O)c2ncnc3[nH]ccc23)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H13Cl2N5O3S/c1-10-6-15(26-30(28,29)11-2-3-13(20)14(21)7-11)17(23-8-10)18(27)16-12-4-5-22-19(12)25-9-24-16/h2-9,26H,1H3,(H,22,24,25)/i6D
• InChIKey: BDQHYGJZRAKYOB-RAMDWTOOSA-N
• XLogP: 4.00
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.32
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide (CID 159548045) is 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide is [2H]c1c(C)cnc(C(=O)c2ncnc3[nH]ccc23)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide?

The InChIKey is BDQHYGJZRAKYOB-RAMDWTOOSA-N. The full InChI is InChI=1S/C19H13Cl2N5O3S/c1-10-6-15(26-30(28,29)11-2-3-13(20)14(21)7-11)17(23-8-10)18(27)16-12-4-5-22-19(12)25-9-24-16/h2-9,26H,1H3,(H,22,24,25)/i6D.

What are the key properties of 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide?

3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 463.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[4-deuterio-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 159548045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).