5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid

C20H22INO6S — CID 135308317

IUPAC5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C20H22INO6S/c1-13-10-15(21)2-4-18(13)22-29(25,26)16-3-5-19(17(11-16)20(23)24)28-12-14-6-8-27-9-7-14/h2-5,10-11,14,22H,6-9,12H2,1H3,(H,23,24)
InChIKeyVUVKTMBPYYTWEE-UHFFFAOYSA-N
MW531.37 g/mol
LogP3.90
Rot. Bonds7

About 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid

5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 135308317) has the molecular formula C20H22INO6S and a molecular weight of 531.37 g/mol. Its IUPAC name is 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID135308317
Molecular FormulaC20H22INO6S
Molecular Weight531.37 g/mol
Exact Mass531.02
IUPAC Name5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C20H22INO6S/c1-13-10-15(21)2-4-18(13)22-29(25,26)16-3-5-19(17(11-16)20(23)24)28-12-14-6-8-27-9-7-14/h2-5,10-11,14,22H,6-9,12H2,1H3,(H,23,24)
InChIKeyVUVKTMBPYYTWEE-UHFFFAOYSA-N
XLogP3.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607
3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 60597563
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021883
N-(cyclopropylmethoxy)-2-(4-iodo-2-methylanilino)-4-(phenylsulfamoyl)benzamide
CID 22707338
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
CID 82991129
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011470
2-ethoxy-5-[(2-methylpyrimidin-5-yl)sulfamoyl]benzoic acid
CID 154746500

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 135308317) is 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is Cc1cc(I)ccc1NS(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is VUVKTMBPYYTWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO6S/c1-13-10-15(21)2-4-18(13)22-29(25,26)16-3-5-19(17(11-16)20(23)24)28-12-14-6-8-27-9-7-14/h2-5,10-11,14,22H,6-9,12H2,1H3,(H,23,24).
What are the key properties of 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid?
5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 531.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodo-2-methylphenyl)sulfamoyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 135308317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).