N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide

C22H21N3O5S — CID 10551038

IUPACN-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ncc(C#CCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)n1
InChIInChI=1S/C22H21N3O5S/c1-16-10-12-18(13-11-16)31(26,27)25-19-8-4-5-9-20(19)30-14-6-7-17-15-23-22(29-3)24-21(17)28-2/h4-5,8-13,15,25H,14H2,1-3H3
InChIKeyAMICMZNVHAYSTG-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.03
Rot. Bonds7

About N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide

N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide (PubChem CID 10551038) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide
PubChem CID10551038
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ncc(C#CCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)n1
InChIInChI=1S/C22H21N3O5S/c1-16-10-12-18(13-11-16)31(26,27)25-19-8-4-5-9-20(19)30-14-6-7-17-15-23-22(29-3)24-21(17)28-2/h4-5,8-13,15,25H,14H2,1-3H3
InChIKeyAMICMZNVHAYSTG-UHFFFAOYSA-N
XLogP3.03
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 101107697
N-(2,4-dimethoxypyrimidin-5-yl)-4-phenylbenzenesulfonamide
CID 122303990
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
4-ethoxy-N-(2-ethoxyphenyl)benzenesulfonamide
CID 7559506
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 169370607
N-(2-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]pyrimidine-5-carboxamide
CID 5039717
N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
CID 122304240
4-bromo-N-[2-(cyanomethoxy)phenyl]benzenesulfonamide
CID 43369751
N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122304242
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 2748883

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide (CID 10551038) is N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide is COc1ncc(C#CCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)n1.
What is the InChIKey of N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is AMICMZNVHAYSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16-10-12-18(13-11-16)31(26,27)25-19-8-4-5-9-20(19)30-14-6-7-17-15-23-22(29-3)24-21(17)28-2/h4-5,8-13,15,25H,14H2,1-3H3.
What are the key properties of N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide?
N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 439.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10551038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).