2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide

C28H33N3O4S — CID 166629302

IUPAC2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide
SMILESC=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(OC)c1)c1cccnc1
InChIInChI=1S/C28H33N3O4S/c1-6-36(33,34)31(24-14-12-23(13-15-24)28(2,3)4)26(22-10-8-17-29-20-22)27(32)30-18-16-21-9-7-11-25(19-21)35-5/h6-15,17,19-20,26H,1,16,18H2,2-5H3,(H,30,32)
InChIKeyVRQYHLFPLNAMQP-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.77
Rot. Bonds10

About 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide

2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide (PubChem CID 166629302) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide
PubChem CID166629302
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide
SMILESC=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(OC)c1)c1cccnc1
InChIInChI=1S/C28H33N3O4S/c1-6-36(33,34)31(24-14-12-23(13-15-24)28(2,3)4)26(22-10-8-17-29-20-22)27(32)30-18-16-21-9-7-11-25(19-21)35-5/h6-15,17,19-20,26H,1,16,18H2,2-5H3,(H,30,32)
InChIKeyVRQYHLFPLNAMQP-UHFFFAOYSA-N
XLogP4.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide (CID 166629302) is 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide is C=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(OC)c1)c1cccnc1.
What is the InChIKey of 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide?
The InChIKey is VRQYHLFPLNAMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-6-36(33,34)31(24-14-12-23(13-15-24)28(2,3)4)26(22-10-8-17-29-20-22)27(32)30-18-16-21-9-7-11-25(19-21)35-5/h6-15,17,19-20,26H,1,16,18H2,2-5H3,(H,30,32).
What are the key properties of 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide?
2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide has a molecular weight of 507.66 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-ethenylsulfonylanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 166629302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).