N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide

C23H23N5O3S — CID 53346510

IUPACN-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide
SMILESCCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1
InChIInChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
InChIKeyKBZJKRXRDPRBNM-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.90
Rot. Bonds6

About N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide

N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide (PubChem CID 53346510) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide
PubChem CID53346510
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide
SMILESCCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1
InChIInChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
InChIKeyKBZJKRXRDPRBNM-UHFFFAOYSA-N
XLogP3.90
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide (CID 53346510) is N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide is CCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1.
What is the InChIKey of N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide?
The InChIKey is KBZJKRXRDPRBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27).
What are the key properties of N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide?
N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide has a molecular weight of 449.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,4-diaminoquinazolin-7-yl)-4-ethoxyphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 53346510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).