3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide

C22H18F2N4O3S — CID 175850289

IUPAC3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1c(-c2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)cc(C)cc1S(N)(=O)=O
InChIInChI=1S/C22H18F2N4O3S/c1-11-7-15(21(31-2)18(8-11)32(26,29)30)14-4-5-16(23)19(20(14)24)12-3-6-17-13(9-12)10-27-22(25)28-17/h3-10H,1-2H3,(H2,25,27,28)(H2,26,29,30)
InChIKeyPNPBGQZMAZOLOJ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.79
Rot. Bonds4

About 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide

3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 175850289) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID175850289
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1c(-c2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)cc(C)cc1S(N)(=O)=O
InChIInChI=1S/C22H18F2N4O3S/c1-11-7-15(21(31-2)18(8-11)32(26,29)30)14-4-5-16(23)19(20(14)24)12-3-6-17-13(9-12)10-27-22(25)28-17/h3-10H,1-2H3,(H2,25,27,28)(H2,26,29,30)
InChIKeyPNPBGQZMAZOLOJ-UHFFFAOYSA-N
XLogP3.79
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide (CID 175850289) is 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide is COc1c(-c2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)cc(C)cc1S(N)(=O)=O.
What is the InChIKey of 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is PNPBGQZMAZOLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-11-7-15(21(31-2)18(8-11)32(26,29)30)14-4-5-16(23)19(20(14)24)12-3-6-17-13(9-12)10-27-22(25)28-17/h3-10H,1-2H3,(H2,25,27,28)(H2,26,29,30).
What are the key properties of 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide?
3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 456.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 175850289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).