5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole

C18H10Cl3N3O2S — CID 146604352

IUPAC5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)n1c(-c2cncnc2)cc2cc(Cl)ccc21
InChIInChI=1S/C18H10Cl3N3O2S/c19-13-1-2-17-11(3-13)4-18(12-8-22-10-23-9-12)24(17)27(25,26)16-6-14(20)5-15(21)7-16/h1-10H
InChIKeyMKSXEEQTXFZMQP-UHFFFAOYSA-N
MW438.72 g/mol
LogP5.30
Rot. Bonds3

About 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole

5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole (PubChem CID 146604352) has the molecular formula C18H10Cl3N3O2S and a molecular weight of 438.72 g/mol. Its IUPAC name is 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole.

Molecular Properties

Compound Name5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole
PubChem CID146604352
Molecular FormulaC18H10Cl3N3O2S
Molecular Weight438.72 g/mol
Exact Mass436.96
IUPAC Name5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)n1c(-c2cncnc2)cc2cc(Cl)ccc21
InChIInChI=1S/C18H10Cl3N3O2S/c19-13-1-2-17-11(3-13)4-18(12-8-22-10-23-9-12)24(17)27(25,26)16-6-14(20)5-15(21)7-16/h1-10H
InChIKeyMKSXEEQTXFZMQP-UHFFFAOYSA-N
XLogP5.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole?
The IUPAC name of 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole (CID 146604352) is 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole.
What is the SMILES notation for 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole?
The canonical SMILES for 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole is O=S(=O)(c1cc(Cl)cc(Cl)c1)n1c(-c2cncnc2)cc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole?
The InChIKey is MKSXEEQTXFZMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3N3O2S/c19-13-1-2-17-11(3-13)4-18(12-8-22-10-23-9-12)24(17)27(25,26)16-6-14(20)5-15(21)7-16/h1-10H.
What are the key properties of 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole?
5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole has a molecular weight of 438.72 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3,5-dichlorophenyl)sulfonyl-2-pyrimidin-5-ylindole is sourced from PubChem (CID 146604352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).