N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide

C27H26N8O8S — CID 19595066

About N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 19595066) has the molecular formula C27H26N8O8S and a molecular weight of 622.62 g/mol. Its IUPAC name is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 19595066
• Molecular Formula: C27H26N8O8S
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.16
• IUPAC Name: N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2nc(-c3ccnc(-c4nn[nH]n4)c3)nc(OCCO)c2Oc2ccccc2OC)cc1OC
• InChI: InChI=1S/C27H26N8O8S/c1-39-19-6-4-5-7-21(19)43-23-26(33-44(37,38)17-8-9-20(40-2)22(15-17)41-3)29-24(30-27(23)42-13-12-36)16-10-11-28-18(14-16)25-31-34-35-32-25/h4-11,14-15,36H,12-13H2,1-3H3,(H,29,30,33)(H,31,32,34,35)
• InChIKey: NZBHBMWOKBFMAW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 205.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide?

The IUPAC name of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide (CID 19595066) is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc(-c3ccnc(-c4nn[nH]n4)c3)nc(OCCO)c2Oc2ccccc2OC)cc1OC.

What is the InChIKey of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide?

The InChIKey is NZBHBMWOKBFMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O8S/c1-39-19-6-4-5-7-21(19)43-23-26(33-44(37,38)17-8-9-20(40-2)22(15-17)41-3)29-24(30-27(23)42-13-12-36)16-10-11-28-18(14-16)25-31-34-35-32-25/h4-11,14-15,36H,12-13H2,1-3H3,(H,29,30,33)(H,31,32,34,35).

What are the key properties of N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide?

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 622.62 g/mol, XLogP of 2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 19595066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).