2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid

C46H44F2N2O10S2 — CID 67303984

IUPAC2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2c(C)c(C(CC(=O)O)(C(=O)O)c3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)N5CCCC5)cc4)c3C)cc3ccc(F)cc23)cc1
InChIInChI=1S/C46H44F2N2O10S2/c1-5-49(6-2)61(55,56)36-17-13-34(14-18-36)59-43-28(3)40(23-30-9-11-32(47)25-38(30)43)46(45(53)54,27-42(51)52)41-24-31-10-12-33(48)26-39(31)44(29(41)4)60-35-15-19-37(20-16-35)62(57,58)50-21-7-8-22-50/h9-20,23-26H,5-8,21-22,27H2,1-4H3,(H,51,52)(H,53,54)
InChIKeyTYXYUYVWGUOMLA-UHFFFAOYSA-N
MW886.99 g/mol
LogP9.13
Rot. Bonds15

About 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid

2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid (PubChem CID 67303984) has the molecular formula C46H44F2N2O10S2 and a molecular weight of 886.99 g/mol. Its IUPAC name is 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid
PubChem CID67303984
Molecular FormulaC46H44F2N2O10S2
Molecular Weight886.99 g/mol
Exact Mass886.24
IUPAC Name2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2c(C)c(C(CC(=O)O)(C(=O)O)c3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)N5CCCC5)cc4)c3C)cc3ccc(F)cc23)cc1
InChIInChI=1S/C46H44F2N2O10S2/c1-5-49(6-2)61(55,56)36-17-13-34(14-18-36)59-43-28(3)40(23-30-9-11-32(47)25-38(30)43)46(45(53)54,27-42(51)52)41-24-31-10-12-33(48)26-39(31)44(29(41)4)60-35-15-19-37(20-16-35)62(57,58)50-21-7-8-22-50/h9-20,23-26H,5-8,21-22,27H2,1-4H3,(H,51,52)(H,53,54)
InChIKeyTYXYUYVWGUOMLA-UHFFFAOYSA-N
XLogP9.13
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.99
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-3-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylphenoxy]naphthalen-2-yl]acetate
CID 90827826
methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
CID 86695019
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
N-[4-(diethylsulfamoyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100655190
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
N,N-diethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 24525790
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24549133
N,N-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
N,N-diethyl-4-[4-(trifluoromethylsulfonyl)phenoxy]benzenesulfonamide
CID 13078532
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24615851
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid?
The IUPAC name of 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid (CID 67303984) is 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid.
What is the SMILES notation for 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid?
The canonical SMILES for 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid is CCN(CC)S(=O)(=O)c1ccc(Oc2c(C)c(C(CC(=O)O)(C(=O)O)c3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)N5CCCC5)cc4)c3C)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid?
The InChIKey is TYXYUYVWGUOMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F2N2O10S2/c1-5-49(6-2)61(55,56)36-17-13-34(14-18-36)59-43-28(3)40(23-30-9-11-32(47)25-38(30)43)46(45(53)54,27-42(51)52)41-24-31-10-12-33(48)26-39(31)44(29(41)4)60-35-15-19-37(20-16-35)62(57,58)50-21-7-8-22-50/h9-20,23-26H,5-8,21-22,27H2,1-4H3,(H,51,52)(H,53,54).
What are the key properties of 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid?
2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid has a molecular weight of 886.99 g/mol, XLogP of 9.13, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diethylsulfamoyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]-2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenoxy)naphthalen-2-yl]butanedioic acid is sourced from PubChem (CID 67303984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).