N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide

C22H27N5O3S — CID 5271330

IUPACN-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1
InChIInChI=1S/C22H27N5O3S/c1-16-4-10-20(11-5-16)31(28,29)26-12-2-3-13-30-19-8-6-17(7-9-19)14-18-15-25-22(24)27-21(18)23/h4-11,15,26H,2-3,12-14H2,1H3,(H4,23,24,25,27)
InChIKeyBXUKXQCTXHHKOD-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.68
Rot. Bonds10

About N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide

N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide (PubChem CID 5271330) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide
PubChem CID5271330
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1
InChIInChI=1S/C22H27N5O3S/c1-16-4-10-20(11-5-16)31(28,29)26-12-2-3-13-30-19-8-6-17(7-9-19)14-18-15-25-22(24)27-21(18)23/h4-11,15,26H,2-3,12-14H2,1H3,(H4,23,24,25,27)
InChIKeyBXUKXQCTXHHKOD-UHFFFAOYSA-N
XLogP2.68
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide (CID 5271330) is N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1.
What is the InChIKey of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide?
The InChIKey is BXUKXQCTXHHKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16-4-10-20(11-5-16)31(28,29)26-12-2-3-13-30-19-8-6-17(7-9-19)14-18-15-25-22(24)27-21(18)23/h4-11,15,26H,2-3,12-14H2,1H3,(H4,23,24,25,27).
What are the key properties of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide?
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5271330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).