N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C36H39N5O10S3 — CID 91416466

About N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 91416466) has the molecular formula C36H39N5O10S3 and a molecular weight of 797.93 g/mol. Its IUPAC name is N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• PubChem CID: 91416466
• Molecular Formula: C36H39N5O10S3
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.19
• IUPAC Name: N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
• SMILES: CCON(c1nc(-c2cc(OC)c(OC)c(OC)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC)S(=O)(=O)c1ccccc1S
• InChI: InChI=1S/C36H39N5O10S3/c1-8-50-41(54(44,45)30-16-12-11-15-29(30)52)36-33(51-26-14-10-9-13-25(26)46-4)35(40-53(42,43)31-18-17-23(21-37-31)22(2)3)38-34(39-36)24-19-27(47-5)32(49-7)28(20-24)48-6/h9-22,52H,8H2,1-7H3,(H,38,39,40)
• InChIKey: JTQDHVQKEBGHKM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 177.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The IUPAC name of N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 91416466) is N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

What is the SMILES notation for N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The canonical SMILES for N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is CCON(c1nc(-c2cc(OC)c(OC)c(OC)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC)S(=O)(=O)c1ccccc1S.

What is the InChIKey of N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

The InChIKey is JTQDHVQKEBGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O10S3/c1-8-50-41(54(44,45)30-16-12-11-15-29(30)52)36-33(51-26-14-10-9-13-25(26)46-4)35(40-53(42,43)31-18-17-23(21-37-31)22(2)3)38-34(39-36)24-19-27(47-5)32(49-7)28(20-24)48-6/h9-22,52H,8H2,1-7H3,(H,38,39,40).

What are the key properties of N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?

N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 797.93 g/mol, XLogP of 6.72, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[ethoxy-(2-sulfanylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 91416466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).