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

C21H25N5O4S — CID 5271334

IUPACN-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1
InChIInChI=1S/C21H25N5O4S/c1-15-3-9-18(10-4-15)31(27,28)25-11-2-12-29-17-7-5-16(6-8-17)14-30-19-13-24-21(23)26-20(19)22/h3-10,13,25H,2,11-12,14H2,1H3,(H4,22,23,24,26)
InChIKeyZOGFTOXCTNBHOW-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.28
Rot. Bonds10

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

N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide (PubChem CID 5271334) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide
PubChem CID5271334
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1
InChIInChI=1S/C21H25N5O4S/c1-15-3-9-18(10-4-15)31(27,28)25-11-2-12-29-17-7-5-16(6-8-17)14-30-19-13-24-21(23)26-20(19)22/h3-10,13,25H,2,11-12,14H2,1H3,(H4,22,23,24,26)
InChIKeyZOGFTOXCTNBHOW-UHFFFAOYSA-N
XLogP2.28
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide (CID 5271334) is N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1.
What is the InChIKey of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide?
The InChIKey is ZOGFTOXCTNBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-15-3-9-18(10-4-15)31(27,28)25-11-2-12-29-17-7-5-16(6-8-17)14-30-19-13-24-21(23)26-20(19)22/h3-10,13,25H,2,11-12,14H2,1H3,(H4,22,23,24,26).
What are the key properties of N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide?
N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5271334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).