[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate

C17H14ClN3O5S — CID 135739558

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H14ClN3O5S/c1-9(15-20-13-5-3-2-4-11(13)16(22)21-15)26-17(23)10-6-7-12(18)14(8-10)27(19,24)25/h2-9H,1H3,(H2,19,24,25)(H,20,21,22)/t9-/m1/s1
InChIKeyFIHVCBCHFREJMT-SECBINFHSA-N
MW407.84 g/mol
LogP2.14
Rot. Bonds4

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 135739558) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID135739558
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H14ClN3O5S/c1-9(15-20-13-5-3-2-4-11(13)16(22)21-15)26-17(23)10-6-7-12(18)14(8-10)27(19,24)25/h2-9H,1H3,(H2,19,24,25)(H,20,21,22)/t9-/m1/s1
InChIKeyFIHVCBCHFREJMT-SECBINFHSA-N
XLogP2.14
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
CID 135583365
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(methylsulfamoyl)benzoate
CID 135959606
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(diethylsulfamoyl)benzoate
CID 135991717

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate (CID 135739558) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate is C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is FIHVCBCHFREJMT-SECBINFHSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-9(15-20-13-5-3-2-4-11(13)16(22)21-15)26-17(23)10-6-7-12(18)14(8-10)27(19,24)25/h2-9H,1H3,(H2,19,24,25)(H,20,21,22)/t9-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 407.84 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 135739558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).