4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

C21H27N5O4S — CID 52932915

IUPAC4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIInChI=1S/C21H27N5O4S/c1-22-31(27,28)16-7-9-20(26(2)3)19(13-16)25-21-17-8-6-15(30-11-5-10-29-4)12-18(17)23-14-24-21/h6-9,12-14,22H,5,10-11H2,1-4H3,(H,23,24,25)
InChIKeyBWIUPWHYSIZHBS-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.76
Rot. Bonds10

About 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 52932915) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID52932915
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIInChI=1S/C21H27N5O4S/c1-22-31(27,28)16-7-9-20(26(2)3)19(13-16)25-21-17-8-6-15(30-11-5-10-29-4)12-18(17)23-14-24-21/h6-9,12-14,22H,5,10-11H2,1-4H3,(H,23,24,25)
InChIKeyBWIUPWHYSIZHBS-UHFFFAOYSA-N
XLogP2.76
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (CID 52932915) is 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1.
What is the InChIKey of 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is BWIUPWHYSIZHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-22-31(27,28)16-7-9-20(26(2)3)19(13-16)25-21-17-8-6-15(30-11-5-10-29-4)12-18(17)23-14-24-21/h6-9,12-14,22H,5,10-11H2,1-4H3,(H,23,24,25).
What are the key properties of 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?
4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 52932915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).