N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide

C22H20N4O4S — CID 71610972

IUPACN-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(-c2ccc3ncnc(Nc4cccc(NS(C)(=O)=O)c4)c3c2)ccc1O
InChIInChI=1S/C22H20N4O4S/c1-30-21-11-15(7-9-20(21)27)14-6-8-19-18(10-14)22(24-13-23-19)25-16-4-3-5-17(12-16)26-31(2,28)29/h3-13,26-27H,1-2H3,(H,23,24,25)
InChIKeyYMLDRYXNSGMREG-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.13
Rot. Bonds6

About N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide

N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 71610972) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID71610972
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(-c2ccc3ncnc(Nc4cccc(NS(C)(=O)=O)c4)c3c2)ccc1O
InChIInChI=1S/C22H20N4O4S/c1-30-21-11-15(7-9-20(21)27)14-6-8-19-18(10-14)22(24-13-23-19)25-16-4-3-5-17(12-16)26-31(2,28)29/h3-13,26-27H,1-2H3,(H,23,24,25)
InChIKeyYMLDRYXNSGMREG-UHFFFAOYSA-N
XLogP4.13
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide (CID 71610972) is N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(-c2ccc3ncnc(Nc4cccc(NS(C)(=O)=O)c4)c3c2)ccc1O.
What is the InChIKey of N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is YMLDRYXNSGMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-30-21-11-15(7-9-20(21)27)14-6-8-19-18(10-14)22(24-13-23-19)25-16-4-3-5-17(12-16)26-31(2,28)29/h3-13,26-27H,1-2H3,(H,23,24,25).
What are the key properties of N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide?
N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(4-hydroxy-3-methoxyphenyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 71610972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).