8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C23H23Cl2F3N4O4S — CID 71770952

IUPAC8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H23Cl2F3N4O4S/c1-2-37(35,36)18-4-3-14(24)9-13(18)11-32-21(33)15-10-17(23(26,27)28)16(12-31-7-5-29-6-8-31)19(25)20(15)30-22(32)34/h3-4,9-10,29H,2,5-8,11-12H2,1H3,(H,30,34)
InChIKeyUJFWWNYZLNOKFG-UHFFFAOYSA-N
MW579.43 g/mol
LogP3.26
Rot. Bonds6

About 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 71770952) has the molecular formula C23H23Cl2F3N4O4S and a molecular weight of 579.43 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID71770952
Molecular FormulaC23H23Cl2F3N4O4S
Molecular Weight579.43 g/mol
Exact Mass578.08
IUPAC Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H23Cl2F3N4O4S/c1-2-37(35,36)18-4-3-14(24)9-13(18)11-32-21(33)15-10-17(23(26,27)28)16(12-31-7-5-29-6-8-31)19(25)20(15)30-22(32)34/h3-4,9-10,29H,2,5-8,11-12H2,1H3,(H,30,34)
InChIKeyUJFWWNYZLNOKFG-UHFFFAOYSA-N
XLogP3.26
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 71770952) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is UJFWWNYZLNOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4O4S/c1-2-37(35,36)18-4-3-14(24)9-13(18)11-32-21(33)15-10-17(23(26,27)28)16(12-31-7-5-29-6-8-31)19(25)20(15)30-22(32)34/h3-4,9-10,29H,2,5-8,11-12H2,1H3,(H,30,34).
What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 579.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 71770952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).