3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide

C16H22BrN3O3S2 — CID 56521716

IUPAC3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
SMILESCCCCCn1c(SCCCS(N)(=O)=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H22BrN3O3S2/c1-2-3-4-8-20-15(21)13-11-12(17)6-7-14(13)19-16(20)24-9-5-10-25(18,22)23/h6-7,11H,2-5,8-10H2,1H3,(H2,18,22,23)
InChIKeyRDBNIHPAAWVLLN-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.12
Rot. Bonds9

About 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide

3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide (PubChem CID 56521716) has the molecular formula C16H22BrN3O3S2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
PubChem CID56521716
Molecular FormulaC16H22BrN3O3S2
Molecular Weight448.41 g/mol
Exact Mass447.03
IUPAC Name3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
SMILESCCCCCn1c(SCCCS(N)(=O)=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H22BrN3O3S2/c1-2-3-4-8-20-15(21)13-11-12(17)6-7-14(13)19-16(20)24-9-5-10-25(18,22)23/h6-7,11H,2-5,8-10H2,1H3,(H2,18,22,23)
InChIKeyRDBNIHPAAWVLLN-UHFFFAOYSA-N
XLogP3.12
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
CID 2499094
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butylacetamide
CID 18078900
6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 55392094
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857104

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide?
The IUPAC name of 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide (CID 56521716) is 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide.
What is the SMILES notation for 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide?
The canonical SMILES for 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide is CCCCCn1c(SCCCS(N)(=O)=O)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide?
The InChIKey is RDBNIHPAAWVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3S2/c1-2-3-4-8-20-15(21)13-11-12(17)6-7-14(13)19-16(20)24-9-5-10-25(18,22)23/h6-7,11H,2-5,8-10H2,1H3,(H2,18,22,23).
What are the key properties of 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide?
3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide has a molecular weight of 448.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide is sourced from PubChem (CID 56521716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).