1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene

C25H26INO5S — CID 91805779

IUPAC1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)O
InChIInChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)
InChIKeyUYWSTCXRODLIPO-UHFFFAOYSA-N
MW579.46 g/mol
LogP5.68
Rot. Bonds9

About 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene

1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene (PubChem CID 91805779) has the molecular formula C25H26INO5S and a molecular weight of 579.46 g/mol. Its IUPAC name is 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene
PubChem CID91805779
Molecular FormulaC25H26INO5S
Molecular Weight579.46 g/mol
Exact Mass579.06
IUPAC Name1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)O
InChIInChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30)
InChIKeyUYWSTCXRODLIPO-UHFFFAOYSA-N
XLogP5.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenoxy]methyl]benzene
CID 91805778
2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole
CID 90936834
2-[[4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]phenoxy]methyl]quinoline
CID 91166713
1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate
CID 91226442
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
4-[(2-iodophenyl)methoxy]benzaldehyde
CID 162393344
2-[2-[[4-(1-hydroxyethyl)phenoxy]methyl]phenyl]acetic acid
CID 115462467
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydroxypropanoate
CID 171865239
2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
CID 91031256
1-[2-chloro-4-[(2-iodophenyl)methoxy]phenyl]ethanone
CID 91863438
methyl 3-(4-iodophenoxy)-2-methylpropanoate
CID 43538009

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene?
The IUPAC name of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene (CID 91805779) is 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(OCc3ccccc3I)cc2)cc1)S(=O)O.
What is the InChIKey of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene?
The InChIKey is UYWSTCXRODLIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26INO5S/c1-17(2)24(25(28)31-3)27(33(29)30)21-12-8-18(9-13-21)19-10-14-22(15-11-19)32-16-20-6-4-5-7-23(20)26/h4-15,17,24H,16H2,1-3H3,(H,29,30).
What are the key properties of 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene?
1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene has a molecular weight of 579.46 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenoxy]methyl]benzene is sourced from PubChem (CID 91805779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).