3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide

C22H26N4O4S — CID 42423739

IUPAC3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cccc(C)c3n2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-15-7-6-8-17-21(15)24-20(25-22(17)26-11-4-5-12-26)14-23-31(27,28)16-9-10-18(29-2)19(13-16)30-3/h6-10,13,23H,4-5,11-12,14H2,1-3H3
InChIKeyUQXAKPDARXTISR-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.03
Rot. Bonds7

About 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide

3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide (PubChem CID 42423739) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide
PubChem CID42423739
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cccc(C)c3n2)cc1OC
InChIInChI=1S/C22H26N4O4S/c1-15-7-6-8-17-21(15)24-20(25-22(17)26-11-4-5-12-26)14-23-31(27,28)16-9-10-18(29-2)19(13-16)30-3/h6-10,13,23H,4-5,11-12,14H2,1-3H3
InChIKeyUQXAKPDARXTISR-UHFFFAOYSA-N
XLogP3.03
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide (CID 42423739) is 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cccc(C)c3n2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide?
The InChIKey is UQXAKPDARXTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15-7-6-8-17-21(15)24-20(25-22(17)26-11-4-5-12-26)14-23-31(27,28)16-9-10-18(29-2)19(13-16)30-3/h6-10,13,23H,4-5,11-12,14H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide?
3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 42423739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).