N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide

C22H27N5O5S — CID 5271335

IUPACN-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N5O5S/c1-15-4-7-17(8-5-15)33(28,29)26-10-3-11-31-18-9-6-16(12-19(18)30-2)14-32-20-13-25-22(24)27-21(20)23/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H4,23,24,25,27)
InChIKeyHLQVBNCZKIUIKS-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.28
Rot. Bonds11

About N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide

N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide (PubChem CID 5271335) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide
PubChem CID5271335
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N5O5S/c1-15-4-7-17(8-5-15)33(28,29)26-10-3-11-31-18-9-6-16(12-19(18)30-2)14-32-20-13-25-22(24)27-21(20)23/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H4,23,24,25,27)
InChIKeyHLQVBNCZKIUIKS-UHFFFAOYSA-N
XLogP2.28
TPSA151.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide (CID 5271335) is N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide is COc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide?
The InChIKey is HLQVBNCZKIUIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-15-4-7-17(8-5-15)33(28,29)26-10-3-11-31-18-9-6-16(12-19(18)30-2)14-32-20-13-25-22(24)27-21(20)23/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H4,23,24,25,27).
What are the key properties of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide?
N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]-2-methoxyphenoxy]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5271335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).