N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide

C23H26N4O4S — CID 42604859

IUPACN-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide
SMILES[3H]c1ccc(CN(CC)C(=O)CN(c2ccc(OC([3H])([3H])[3H])nc2)S(=O)(=O)c2ccccc2C)cn1
InChIInChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3/i3T3,13T
InChIKeyKJPHTXTWFHVJIG-MJVMYBOOSA-N
MW462.58 g/mol
LogP3.04
Rot. Bonds10

About N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide

N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide (PubChem CID 42604859) has the molecular formula C23H26N4O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide
PubChem CID42604859
Molecular FormulaC23H26N4O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC NameN-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide
SMILES[3H]c1ccc(CN(CC)C(=O)CN(c2ccc(OC([3H])([3H])[3H])nc2)S(=O)(=O)c2ccccc2C)cn1
InChIInChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3/i3T3,13T
InChIKeyKJPHTXTWFHVJIG-MJVMYBOOSA-N
XLogP3.04
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide?
The IUPAC name of N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide (CID 42604859) is N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide?
The canonical SMILES for N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide is [3H]c1ccc(CN(CC)C(=O)CN(c2ccc(OC([3H])([3H])[3H])nc2)S(=O)(=O)c2ccccc2C)cn1.
What is the InChIKey of N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide?
The InChIKey is KJPHTXTWFHVJIG-MJVMYBOOSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3/i3T3,13T.
What are the key properties of N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide?
N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide has a molecular weight of 462.58 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methylphenyl)sulfonyl-[6-(tritritiomethoxy)-3-pyridinyl]amino]-N-[(6-tritio-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 42604859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).