1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole

C17H19N3O4S2 — CID 69308626

IUPAC1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole
SMILESCCCCS(=O)(=O)c1nccc(-n2ccc3c(S(C)(=O)=O)cccc32)n1
InChIInChI=1S/C17H19N3O4S2/c1-3-4-12-26(23,24)17-18-10-8-16(19-17)20-11-9-13-14(20)6-5-7-15(13)25(2,21)22/h5-11H,3-4,12H2,1-2H3
InChIKeyADRPRBKGSGCUQR-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.40
Rot. Bonds6

About 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole

1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole (PubChem CID 69308626) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole.

Molecular Properties

Compound Name1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole
PubChem CID69308626
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole
SMILESCCCCS(=O)(=O)c1nccc(-n2ccc3c(S(C)(=O)=O)cccc32)n1
InChIInChI=1S/C17H19N3O4S2/c1-3-4-12-26(23,24)17-18-10-8-16(19-17)20-11-9-13-14(20)6-5-7-15(13)25(2,21)22/h5-11H,3-4,12H2,1-2H3
InChIKeyADRPRBKGSGCUQR-UHFFFAOYSA-N
XLogP2.40
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole?
The IUPAC name of 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole (CID 69308626) is 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole.
What is the SMILES notation for 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole?
The canonical SMILES for 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole is CCCCS(=O)(=O)c1nccc(-n2ccc3c(S(C)(=O)=O)cccc32)n1.
What is the InChIKey of 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole?
The InChIKey is ADRPRBKGSGCUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-3-4-12-26(23,24)17-18-10-8-16(19-17)20-11-9-13-14(20)6-5-7-15(13)25(2,21)22/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole?
1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole has a molecular weight of 393.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfonylpyrimidin-4-yl)-4-methylsulfonylindole is sourced from PubChem (CID 69308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).