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

C20H14F3N3O2S2 — CID 145444026

IUPAC1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
SMILESCSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C20H14F3N3O2S2/c1-29-19-24-11-16(20(21,22)23)18(25-19)15-12-26(17-10-6-5-9-14(15)17)30(27,28)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyUWLWMVCHRQDMHZ-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.08
Rot. Bonds4

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

1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole (PubChem CID 145444026) has the molecular formula C20H14F3N3O2S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
PubChem CID145444026
Molecular FormulaC20H14F3N3O2S2
Molecular Weight449.48 g/mol
Exact Mass449.05
IUPAC Name1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
SMILESCSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C20H14F3N3O2S2/c1-29-19-24-11-16(20(21,22)23)18(25-19)15-12-26(17-10-6-5-9-14(15)17)30(27,28)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyUWLWMVCHRQDMHZ-UHFFFAOYSA-N
XLogP5.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole (CID 145444026) is 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole is CSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
The InChIKey is UWLWMVCHRQDMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S2/c1-29-19-24-11-16(20(21,22)23)18(25-19)15-12-26(17-10-6-5-9-14(15)17)30(27,28)13-7-3-2-4-8-13/h2-12H,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole?
1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole has a molecular weight of 449.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole is sourced from PubChem (CID 145444026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).