1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole

C20H14F3N3O4S2 — CID 145444275

IUPAC1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
SMILESCS(=O)(=O)c1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C20H14F3N3O4S2/c1-31(27,28)19-24-11-16(20(21,22)23)18(25-19)15-12-26(17-10-6-5-9-14(15)17)32(29,30)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyZRLLJYIWRBHIGT-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.76
Rot. Bonds4

About 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole

1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole (PubChem CID 145444275) has the molecular formula C20H14F3N3O4S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
PubChem CID145444275
Molecular FormulaC20H14F3N3O4S2
Molecular Weight481.48 g/mol
Exact Mass481.04
IUPAC Name1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
SMILESCS(=O)(=O)c1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C20H14F3N3O4S2/c1-31(27,28)19-24-11-16(20(21,22)23)18(25-19)15-12-26(17-10-6-5-9-14(15)17)32(29,30)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyZRLLJYIWRBHIGT-UHFFFAOYSA-N
XLogP3.76
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole (CID 145444275) is 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole is CS(=O)(=O)c1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
The InChIKey is ZRLLJYIWRBHIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4S2/c1-31(27,28)19-24-11-16(20(21,22)23)18(25-19)15-12-26(17-10-6-5-9-14(15)17)32(29,30)13-7-3-2-4-8-13/h2-12H,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole has a molecular weight of 481.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole is sourced from PubChem (CID 145444275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).