N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide

C19H21N5O3S — CID 3235368

IUPACN-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIInChI=1S/C19H21N5O3S/c1-13(25)20-10-11-21-19-16-8-3-4-9-17(16)22-18(23-19)14-6-5-7-15(12-14)24-28(2,26)27/h3-9,12,24H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyWEQNZIXGUYLHOZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.22
Rot. Bonds7

About N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide (PubChem CID 3235368) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
PubChem CID3235368
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIInChI=1S/C19H21N5O3S/c1-13(25)20-10-11-21-19-16-8-3-4-9-17(16)22-18(23-19)14-6-5-7-15(12-14)24-28(2,26)27/h3-9,12,24H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyWEQNZIXGUYLHOZ-UHFFFAOYSA-N
XLogP2.22
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide (CID 3235368) is N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12.
What is the InChIKey of N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
The InChIKey is WEQNZIXGUYLHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13(25)20-10-11-21-19-16-8-3-4-9-17(16)22-18(23-19)14-6-5-7-15(12-14)24-28(2,26)27/h3-9,12,24H,10-11H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(methanesulfonamido)phenyl]quinazolin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 3235368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).