2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C31H26N10O7S — CID 19595075

About 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 19595075) has the molecular formula C31H26N10O7S and a molecular weight of 682.68 g/mol. Its IUPAC name is 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 19595075
• Molecular Formula: C31H26N10O7S
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.17
• IUPAC Name: 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C31H26N10O7S/c1-45-23-11-5-6-12-24(23)48-26-29(39-49(43,44)21-9-3-2-4-10-21)35-27(20-14-16-32-22(19-20)28-37-40-41-38-28)36-30(26)46-17-18-47-31(42)34-25-13-7-8-15-33-25/h2-16,19H,17-18H2,1H3,(H,33,34,42)(H,35,36,39)(H,37,38,40,41)
• InChIKey: BVZCMUQSSNWXRU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 218.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 19595075) is 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)Nc1ccccn1.

What is the InChIKey of 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is BVZCMUQSSNWXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N10O7S/c1-45-23-11-5-6-12-24(23)48-26-29(39-49(43,44)21-9-3-2-4-10-21)35-27(20-14-16-32-22(19-20)28-37-40-41-38-28)36-30(26)46-17-18-47-31(42)34-25-13-7-8-15-33-25/h2-16,19H,17-18H2,1H3,(H,33,34,42)(H,35,36,39)(H,37,38,40,41).

What are the key properties of 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 682.68 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(benzenesulfonamido)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 19595075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).