3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide

C17H20N6O2S — CID 52932687

IUPAC3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N)cc23)c1
InChIInChI=1S/C17H20N6O2S/c1-19-26(24,25)12-5-7-16(23(2)3)15(9-12)22-17-13-8-11(18)4-6-14(13)20-10-21-17/h4-10,19H,18H2,1-3H3,(H,20,21,22)
InChIKeyOQHRVARQAYXXKB-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.93
Rot. Bonds5

About 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide

3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (PubChem CID 52932687) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
PubChem CID52932687
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N)cc23)c1
InChIInChI=1S/C17H20N6O2S/c1-19-26(24,25)12-5-7-16(23(2)3)15(9-12)22-17-13-8-11(18)4-6-14(13)20-10-21-17/h4-10,19H,18H2,1-3H3,(H,20,21,22)
InChIKeyOQHRVARQAYXXKB-UHFFFAOYSA-N
XLogP1.93
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (CID 52932687) is 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc(N)cc23)c1.
What is the InChIKey of 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The InChIKey is OQHRVARQAYXXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-19-26(24,25)12-5-7-16(23(2)3)15(9-12)22-17-13-8-11(18)4-6-14(13)20-10-21-17/h4-10,19H,18H2,1-3H3,(H,20,21,22).
What are the key properties of 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 52932687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).