3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide

C22H21N5O3S — CID 155522946

IUPAC3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCOc1cccc(CNc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3ccccc23)c1
InChIInChI=1S/C22H21N5O3S/c1-30-17-8-4-6-15(12-17)14-24-21-19-10-2-3-11-20(19)26-22(27-21)25-16-7-5-9-18(13-16)31(23,28)29/h2-13H,14H2,1H3,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyLOZCQFPYXZWKPB-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.64
Rot. Bonds7

About 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide

3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 155522946) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID155522946
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCOc1cccc(CNc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3ccccc23)c1
InChIInChI=1S/C22H21N5O3S/c1-30-17-8-4-6-15(12-17)14-24-21-19-10-2-3-11-20(19)26-22(27-21)25-16-7-5-9-18(13-16)31(23,28)29/h2-13H,14H2,1H3,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyLOZCQFPYXZWKPB-UHFFFAOYSA-N
XLogP3.64
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide (CID 155522946) is 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide is COc1cccc(CNc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3ccccc23)c1.
What is the InChIKey of 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is LOZCQFPYXZWKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-30-17-8-4-6-15(12-17)14-24-21-19-10-2-3-11-20(19)26-22(27-21)25-16-7-5-9-18(13-16)31(23,28)29/h2-13H,14H2,1H3,(H2,23,28,29)(H2,24,25,26,27).
What are the key properties of 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide?
3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155522946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).