2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid

C26H24Cl2N2O7S — CID 45486030

IUPAC2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N2O7S/c1-36-23-11-15(12-25(31)32)5-8-22(23)37-21-9-6-16(26(33)29-18-3-2-4-18)13-20(21)30-38(34,35)24-10-7-17(27)14-19(24)28/h5-11,13-14,18,30H,2-4,12H2,1H3,(H,29,33)(H,31,32)
InChIKeyMAVCEHSKERKECU-UHFFFAOYSA-N
MW579.46 g/mol
LogP5.50
Rot. Bonds10

About 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid

2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (PubChem CID 45486030) has the molecular formula C26H24Cl2N2O7S and a molecular weight of 579.46 g/mol. Its IUPAC name is 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
PubChem CID45486030
Molecular FormulaC26H24Cl2N2O7S
Molecular Weight579.46 g/mol
Exact Mass578.07
IUPAC Name2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N2O7S/c1-36-23-11-15(12-25(31)32)5-8-22(23)37-21-9-6-16(26(33)29-18-3-2-4-18)13-20(21)30-38(34,35)24-10-7-17(27)14-19(24)28/h5-11,13-14,18,30H,2-4,12H2,1H3,(H,29,33)(H,31,32)
InChIKeyMAVCEHSKERKECU-UHFFFAOYSA-N
XLogP5.50
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[3-chloro-4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 57403988
3-[(2,4-dichlorophenyl)sulfonylamino]-4-[2,6-dimethoxy-4-(2-oxopropyl)phenoxy]-N-ethylbenzamide
CID 70999833
2-[4-[[4-[(2,4-dichlorophenyl)sulfonylamino]-7-fluoro-2-methyl-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
CID 59864790
2-[3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060143
2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(ethylcarbamoyl)phenyl]sulfonylphenyl]acetic acid
CID 59644684
N-cyclopentyl-4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 9164199
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
CID 8590009
2-[3-[(2,5-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060124
5-(cyclohexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65366957
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (CID 45486030) is 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is MAVCEHSKERKECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O7S/c1-36-23-11-15(12-25(31)32)5-8-22(23)37-21-9-6-16(26(33)29-18-3-2-4-18)13-20(21)30-38(34,35)24-10-7-17(27)14-19(24)28/h5-11,13-14,18,30H,2-4,12H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 579.46 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclobutylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 45486030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).