S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C22H29N3O6S2 — CID 58896373

IUPACS-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cn2)cc1OCCCCN(C)C
InChIInChI=1S/C22H29N3O6S2/c1-16(26)32-15-19(27)17-7-10-22(23-14-17)24-33(28,29)18-8-9-20(30-4)21(13-18)31-12-6-5-11-25(2)3/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,23,24)
InChIKeyOYFRDDRNLBLHNG-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.07
Rot. Bonds13

About S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896373) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896373
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC NameS-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cn2)cc1OCCCCN(C)C
InChIInChI=1S/C22H29N3O6S2/c1-16(26)32-15-19(27)17-7-10-22(23-14-17)24-33(28,29)18-8-9-20(30-4)21(13-18)31-12-6-5-11-25(2)3/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,23,24)
InChIKeyOYFRDDRNLBLHNG-UHFFFAOYSA-N
XLogP3.07
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896373) is S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cn2)cc1OCCCCN(C)C.
What is the InChIKey of S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is OYFRDDRNLBLHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-16(26)32-15-19(27)17-7-10-22(23-14-17)24-33(28,29)18-8-9-20(30-4)21(13-18)31-12-6-5-11-25(2)3/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,23,24).
What are the key properties of S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 495.62 g/mol, XLogP of 3.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[3-[4-(dimethylamino)butoxy]-4-methoxyphenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).