2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate

C26H30N4O6S — CID 21186298

IUPAC2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
SMILESCCCC(=O)c1ccc(-c2ncccc2S(=O)(=O)N(C(=O)OCC(C)C)c2ncc(C)nc2OC)cc1
InChIInChI=1S/C26H30N4O6S/c1-6-8-21(31)19-10-12-20(13-11-19)23-22(9-7-14-27-23)37(33,34)30(26(32)36-16-17(2)3)24-25(35-5)29-18(4)15-28-24/h7,9-15,17H,6,8,16H2,1-5H3
InChIKeyFNBDNPLUXPBELS-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.83
Rot. Bonds10

About 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate

2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate (PubChem CID 21186298) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
PubChem CID21186298
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
SMILESCCCC(=O)c1ccc(-c2ncccc2S(=O)(=O)N(C(=O)OCC(C)C)c2ncc(C)nc2OC)cc1
InChIInChI=1S/C26H30N4O6S/c1-6-8-21(31)19-10-12-20(13-11-19)23-22(9-7-14-27-23)37(33,34)30(26(32)36-16-17(2)3)24-25(35-5)29-18(4)15-28-24/h7,9-15,17H,6,8,16H2,1-5H3
InChIKeyFNBDNPLUXPBELS-UHFFFAOYSA-N
XLogP4.83
TPSA128.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
The IUPAC name of 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate (CID 21186298) is 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate is CCCC(=O)c1ccc(-c2ncccc2S(=O)(=O)N(C(=O)OCC(C)C)c2ncc(C)nc2OC)cc1.
What is the InChIKey of 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
The InChIKey is FNBDNPLUXPBELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-6-8-21(31)19-10-12-20(13-11-19)23-22(9-7-14-27-23)37(33,34)30(26(32)36-16-17(2)3)24-25(35-5)29-18(4)15-28-24/h7,9-15,17H,6,8,16H2,1-5H3.
What are the key properties of 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate has a molecular weight of 526.62 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[2-(4-butanoylphenyl)-3-pyridinyl]sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate is sourced from PubChem (CID 21186298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).