1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone

C24H25NO4S — CID 89089177

IUPAC1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCc2cccc(S(=O)c3ccccc3N)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H25NO4S/c1-3-7-20-22(13-12-19(16(2)26)24(20)27)29-15-17-8-6-9-18(14-17)30(28)23-11-5-4-10-21(23)25/h4-6,8-14,27H,3,7,15,25H2,1-2H3
InChIKeyRKSCDCLOIGVYMW-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.88
Rot. Bonds8

About 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 89089177) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID89089177
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCc2cccc(S(=O)c3ccccc3N)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H25NO4S/c1-3-7-20-22(13-12-19(16(2)26)24(20)27)29-15-17-8-6-9-18(14-17)30(28)23-11-5-4-10-21(23)25/h4-6,8-14,27H,3,7,15,25H2,1-2H3
InChIKeyRKSCDCLOIGVYMW-UHFFFAOYSA-N
XLogP4.88
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid
CID 59599604
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid
CID 174649099
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 89089177) is 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCc2cccc(S(=O)c3ccccc3N)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is RKSCDCLOIGVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-3-7-20-22(13-12-19(16(2)26)24(20)27)29-15-17-8-6-9-18(14-17)30(28)23-11-5-4-10-21(23)25/h4-6,8-14,27H,3,7,15,25H2,1-2H3.
What are the key properties of 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 423.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 89089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).