4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide

C27H30N2O4S — CID 142895523

IUPAC4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)c2ccc(OCCCc3cccc(-c4ccc(N)cc4)c3)cc2)CCOCC1
InChIInChI=1S/C27H30N2O4S/c28-23-8-6-21(7-9-23)22-5-1-3-20(19-22)4-2-16-33-24-10-12-25(13-11-24)34(31)27(26(29)30)14-17-32-18-15-27/h1,3,5-13,19H,2,4,14-18,28H2,(H2,29,30)
InChIKeyPUYPMYVWTZTYHR-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.09
Rot. Bonds9

About 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide

4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide (PubChem CID 142895523) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
PubChem CID142895523
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)c2ccc(OCCCc3cccc(-c4ccc(N)cc4)c3)cc2)CCOCC1
InChIInChI=1S/C27H30N2O4S/c28-23-8-6-21(7-9-23)22-5-1-3-20(19-22)4-2-16-33-24-10-12-25(13-11-24)34(31)27(26(29)30)14-17-32-18-15-27/h1,3,5-13,19H,2,4,14-18,28H2,(H2,29,30)
InChIKeyPUYPMYVWTZTYHR-UHFFFAOYSA-N
XLogP4.09
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide (CID 142895523) is 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide is NC(=O)C1(S(=O)c2ccc(OCCCc3cccc(-c4ccc(N)cc4)c3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide?
The InChIKey is PUYPMYVWTZTYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c28-23-8-6-21(7-9-23)22-5-1-3-20(19-22)4-2-16-33-24-10-12-25(13-11-24)34(31)27(26(29)30)14-17-32-18-15-27/h1,3,5-13,19H,2,4,14-18,28H2,(H2,29,30).
What are the key properties of 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide?
4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142895523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).