7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide

C24H27NO5S — CID 69222528

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide
SMILESCCCc1ccccc1OCCCOc1ccc(S(N)(=O)=O)cc1.c1cc2ccc1o2
InChIInChI=1S/C18H23NO4S.C6H4O/c1-2-6-15-7-3-4-8-18(15)23-14-5-13-22-16-9-11-17(12-10-16)24(19,20)21;1-2-6-4-3-5(1)7-6/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,19,20,21);1-4H
InChIKeyYHIYNPNUAQGEQW-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.01
Rot. Bonds9

About 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide

7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide (PubChem CID 69222528) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide
PubChem CID69222528
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide
SMILESCCCc1ccccc1OCCCOc1ccc(S(N)(=O)=O)cc1.c1cc2ccc1o2
InChIInChI=1S/C18H23NO4S.C6H4O/c1-2-6-15-7-3-4-8-18(15)23-14-5-13-22-16-9-11-17(12-10-16)24(19,20)21;1-2-6-4-3-5(1)7-6/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,19,20,21);1-4H
InChIKeyYHIYNPNUAQGEQW-UHFFFAOYSA-N
XLogP5.01
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide
CID 69222529
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
4-[2-[2-(2-propylphenoxy)ethoxy]ethoxy]aniline
CID 67652170
3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 70495721
2-(2-butoxyphenyl)ethanamine;hydrochloride
CID 3045706
4-(4-propoxyphenoxy)benzenesulfonamide
CID 43342703
4-[(2-methylphenyl)methoxy]benzenesulfonamide
CID 43164522
N-[2-(2-propylphenoxy)ethyl]-4-[2-(tetrazol-1-yl)ethoxy]benzenesulfonamide
CID 46786082
[2-[3-(4-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254053
2-[2-(2-butoxyethoxy)phenyl]ethanamine
CID 54956247
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
4-[2-(dimethylamino)ethoxy]benzenesulfonamide
CID 22244704

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide (CID 69222528) is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide is CCCc1ccccc1OCCCOc1ccc(S(N)(=O)=O)cc1.c1cc2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide?
The InChIKey is YHIYNPNUAQGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S.C6H4O/c1-2-6-15-7-3-4-8-18(15)23-14-5-13-22-16-9-11-17(12-10-16)24(19,20)21;1-2-6-4-3-5(1)7-6/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,19,20,21);1-4H.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide?
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide is sourced from PubChem (CID 69222528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).