2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate

C30H33N5O6S2 — CID 54193872

About 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate (PubChem CID 54193872) has the molecular formula C30H33N5O6S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
• PubChem CID: 54193872
• Molecular Formula: C30H33N5O6S2
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.19
• IUPAC Name: 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
• SMILES: COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccncc1
• InChI: InChI=1S/C30H33N5O6S2/c1-20-32-27(35-43(37,38)23-12-10-21(11-13-23)30(2,3)4)26(42-25-9-7-6-8-24(25)39-5)28(33-20)40-18-19-41-29(36)34-22-14-16-31-17-15-22/h6-17H,18-19H2,1-5H3,(H,31,34,36)(H,32,33,35)
• InChIKey: PKKCDDIQBGDHOE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 141.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate (CID 54193872) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate.

What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate is COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccncc1.

What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

The InChIKey is PKKCDDIQBGDHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6S2/c1-20-32-27(35-43(37,38)23-12-10-21(11-13-23)30(2,3)4)26(42-25-9-7-6-8-24(25)39-5)28(33-20)40-18-19-41-29(36)34-22-14-16-31-17-15-22/h6-17H,18-19H2,1-5H3,(H,31,34,36)(H,32,33,35).

What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate?

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate has a molecular weight of 623.76 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenyl)sulfanyl-2-methylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate is sourced from PubChem (CID 54193872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).