methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate

C30H26F2N2O6S — CID 3407595

IUPACmethyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C30H26F2N2O6S/c1-39-24-8-5-7-22(17-24)33-30(36)26-18-25(14-15-28(26)32)41(37,38)34(19-21-6-3-4-9-27(21)31)23-12-10-20(11-13-23)16-29(35)40-2/h3-15,17-18H,16,19H2,1-2H3,(H,33,36)
InChIKeyXCKURHFYJAZYIU-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.34
Rot. Bonds10

About methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate

methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (PubChem CID 3407595) has the molecular formula C30H26F2N2O6S and a molecular weight of 580.61 g/mol. Its IUPAC name is methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
PubChem CID3407595
Molecular FormulaC30H26F2N2O6S
Molecular Weight580.61 g/mol
Exact Mass580.15
IUPAC Namemethyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C30H26F2N2O6S/c1-39-24-8-5-7-22(17-24)33-30(36)26-18-25(14-15-28(26)32)41(37,38)34(19-21-6-3-4-9-27(21)31)23-12-10-20(11-13-23)16-29(35)40-2/h3-15,17-18H,16,19H2,1-2H3,(H,33,36)
InChIKeyXCKURHFYJAZYIU-UHFFFAOYSA-N
XLogP5.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate
CID 46371354
5-(diethylsulfamoyl)-2-fluoro-N-(3-methoxyphenyl)benzamide
CID 26914540
2-fluoro-N-(3-methoxyphenyl)benzamide
CID 2292975
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 42841700
4-chloro-N-[(2-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46152500
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
N-[(2,4-difluorophenyl)methyl]-3-methoxy-N-phenylbenzenesulfonamide
CID 46022863
2-[[2-(2-fluorophenyl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 2516706
N-(3,4-dimethoxyphenyl)-4-fluoro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 46022040
1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea
CID 42705441
N-(3-chlorophenyl)-2-fluoro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4611250
N-[4-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 46022588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (CID 3407595) is methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(OC)c3)c2)cc1.
What is the InChIKey of methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is XCKURHFYJAZYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O6S/c1-39-24-8-5-7-22(17-24)33-30(36)26-18-25(14-15-28(26)32)41(37,38)34(19-21-6-3-4-9-27(21)31)23-12-10-20(11-13-23)16-29(35)40-2/h3-15,17-18H,16,19H2,1-2H3,(H,33,36).
What are the key properties of methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate has a molecular weight of 580.61 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 3407595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).