2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide

C20H22N4O4S — CID 164820131

IUPAC2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide
SMILESCOc1cc2ncnc(-c3ccc(C4CCCN4S(N)(=O)=O)cc3)c2cc1OC
InChIInChI=1S/C20H22N4O4S/c1-27-18-10-15-16(11-19(18)28-2)22-12-23-20(15)14-7-5-13(6-8-14)17-4-3-9-24(17)29(21,25)26/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,21,25,26)
InChIKeyZCVRJKAKYWZGPX-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.65
Rot. Bonds5

About 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide

2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide (PubChem CID 164820131) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide
PubChem CID164820131
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide
SMILESCOc1cc2ncnc(-c3ccc(C4CCCN4S(N)(=O)=O)cc3)c2cc1OC
InChIInChI=1S/C20H22N4O4S/c1-27-18-10-15-16(11-19(18)28-2)22-12-23-20(15)14-7-5-13(6-8-14)17-4-3-9-24(17)29(21,25)26/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,21,25,26)
InChIKeyZCVRJKAKYWZGPX-UHFFFAOYSA-N
XLogP2.65
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide (CID 164820131) is 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide is COc1cc2ncnc(-c3ccc(C4CCCN4S(N)(=O)=O)cc3)c2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is ZCVRJKAKYWZGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-18-10-15-16(11-19(18)28-2)22-12-23-20(15)14-7-5-13(6-8-14)17-4-3-9-24(17)29(21,25)26/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,21,25,26).
What are the key properties of 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide?
2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 164820131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).