bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

C30H34N4O9S3 — CID 158505726

IUPACbis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2nc(N)c3ccccc3n2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H18N4O3S.2C7H8O3S/c1-24(21,22)9-8-18-10-11-6-7-14(23-11)16-19-13-5-3-2-4-12(13)15(17)20-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-7,18H,8-10H2,1H3,(H2,17,19,20);2*2-5H,1H3,(H,8,9,10)
InChIKeyHKLCJPKJKZWPPF-UHFFFAOYSA-N
MW690.82 g/mol
LogP4.09
Rot. Bonds8

About bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 158505726) has the molecular formula C30H34N4O9S3 and a molecular weight of 690.82 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
PubChem CID158505726
Molecular FormulaC30H34N4O9S3
Molecular Weight690.82 g/mol
Exact Mass690.15
IUPAC Namebis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1ccc(-c2nc(N)c3ccccc3n2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H18N4O3S.2C7H8O3S/c1-24(21,22)9-8-18-10-11-6-7-14(23-11)16-19-13-5-3-2-4-12(13)15(17)20-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-7,18H,8-10H2,1H3,(H2,17,19,20);2*2-5H,1H3,(H,8,9,10)
InChIKeyHKLCJPKJKZWPPF-UHFFFAOYSA-N
XLogP4.09
TPSA219.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?
The IUPAC name of bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (CID 158505726) is bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?
The canonical SMILES for bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1ccc(-c2nc(N)c3ccccc3n2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?
The InChIKey is HKLCJPKJKZWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S.2C7H8O3S/c1-24(21,22)9-8-18-10-11-6-7-14(23-11)16-19-13-5-3-2-4-12(13)15(17)20-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-7,18H,8-10H2,1H3,(H2,17,19,20);2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?
bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 690.82 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 158505726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).