3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole

C19H12Cl2N4O4S — CID 156565776

IUPAC3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Cl)ncc3Cl)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H12Cl2N4O4S/c1-11-2-5-13(6-3-11)30(28,29)24-10-15(18-16(20)9-22-19(21)23-18)14-7-4-12(25(26)27)8-17(14)24/h2-10H,1H3
InChIKeyOCMDTHSRGVFSLP-UHFFFAOYSA-N
MW463.30 g/mol
LogP4.86
Rot. Bonds4

About 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole

3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole (PubChem CID 156565776) has the molecular formula C19H12Cl2N4O4S and a molecular weight of 463.30 g/mol. Its IUPAC name is 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole.

Molecular Properties

Compound Name3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
PubChem CID156565776
Molecular FormulaC19H12Cl2N4O4S
Molecular Weight463.30 g/mol
Exact Mass462.00
IUPAC Name3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Cl)ncc3Cl)c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H12Cl2N4O4S/c1-11-2-5-13(6-3-11)30(28,29)24-10-15(18-16(20)9-22-19(21)23-18)14-7-4-12(25(26)27)8-17(14)24/h2-10H,1H3
InChIKeyOCMDTHSRGVFSLP-UHFFFAOYSA-N
XLogP4.86
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole?
The IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole (CID 156565776) is 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole.
What is the SMILES notation for 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole?
The canonical SMILES for 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole is Cc1ccc(S(=O)(=O)n2cc(-c3nc(Cl)ncc3Cl)c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole?
The InChIKey is OCMDTHSRGVFSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O4S/c1-11-2-5-13(6-3-11)30(28,29)24-10-15(18-16(20)9-22-19(21)23-18)14-7-4-12(25(26)27)8-17(14)24/h2-10H,1H3.
What are the key properties of 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole?
3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole has a molecular weight of 463.30 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole is sourced from PubChem (CID 156565776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).