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1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone

C25H29N3O4S2 — CID 110829710

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
SMILESCc1cccnc1N(CC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)Cc1cccs1
InChIInChI=1S/C25H29N3O4S2/c1-18-7-5-11-26-25(18)27(16-22-9-6-12-33-22)17-24(29)21-8-4-10-23(13-21)34(30,31)28-14-19(2)32-20(3)15-28/h4-13,19-20H,14-17H2,1-3H3
InChIKeyHBOFGJZJKPHGSK-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.14
Rot. Bonds8

About 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone

1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone (PubChem CID 110829710) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
PubChem CID110829710
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
SMILESCc1cccnc1N(CC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)Cc1cccs1
InChIInChI=1S/C25H29N3O4S2/c1-18-7-5-11-26-25(18)27(16-22-9-6-12-33-22)17-24(29)21-8-4-10-23(13-21)34(30,31)28-14-19(2)32-20(3)15-28/h4-13,19-20H,14-17H2,1-3H3
InChIKeyHBOFGJZJKPHGSK-UHFFFAOYSA-N
XLogP4.14
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone (CID 110829710) is 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone is Cc1cccnc1N(CC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1)Cc1cccs1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
The InChIKey is HBOFGJZJKPHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-18-7-5-11-26-25(18)27(16-22-9-6-12-33-22)17-24(29)21-8-4-10-23(13-21)34(30,31)28-14-19(2)32-20(3)15-28/h4-13,19-20H,14-17H2,1-3H3.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone has a molecular weight of 499.66 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 110829710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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