3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C25H29ClF3N5O3S — CID 118042894

IUPAC3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H29ClF3N5O3S/c1-4-38(36,37)23-6-5-18(26)12-22(23)31-34-15-30-21-11-17(14-32-7-9-33(10-8-32)16(2)3)20(25(27,28)29)13-19(21)24(34)35/h5-6,11-13,15-16,31H,4,7-10,14H2,1-3H3
InChIKeySJJYGHRRBQIVJC-UHFFFAOYSA-N
MW572.05 g/mol
LogP4.26
Rot. Bonds7

About 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042894) has the molecular formula C25H29ClF3N5O3S and a molecular weight of 572.05 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042894
Molecular FormulaC25H29ClF3N5O3S
Molecular Weight572.05 g/mol
Exact Mass571.16
IUPAC Name3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H29ClF3N5O3S/c1-4-38(36,37)23-6-5-18(26)12-22(23)31-34-15-30-21-11-17(14-32-7-9-33(10-8-32)16(2)3)20(25(27,28)29)13-19(21)24(34)35/h5-6,11-13,15-16,31H,4,7-10,14H2,1-3H3
InChIKeySJJYGHRRBQIVJC-UHFFFAOYSA-N
XLogP4.26
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.05
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042894) is 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is SJJYGHRRBQIVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3S/c1-4-38(36,37)23-6-5-18(26)12-22(23)31-34-15-30-21-11-17(14-32-7-9-33(10-8-32)16(2)3)20(25(27,28)29)13-19(21)24(34)35/h5-6,11-13,15-16,31H,4,7-10,14H2,1-3H3.
What are the key properties of 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 572.05 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).