[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

C47H47F2N3O9S2 — CID 90827826

IUPAC[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
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3C)cc3ccc(F)cc23)cc1
InChIInChI=1S/C47H47F2N3O9S2/c1-6-51(7-2)62(55,56)40-16-12-38(13-17-40)59-46-30(3)34(24-32-8-10-36(48)28-42(32)46)26-44(53)61-45(54)27-35-25-33-9-11-37(49)29-43(33)47(31(35)4)60-39-14-18-41(19-15-39)63(57,58)52-22-20-50(5)21-23-52/h8-19,24-25,28-29H,6-7,20-23,26-27H2,1-5H3
InChIKeyZGNVFCIYWUKKCX-UHFFFAOYSA-N
MW900.03 g/mol
LogP8.29
Rot. Bonds14

About [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

[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 (PubChem CID 90827826) has the molecular formula C47H47F2N3O9S2 and a molecular weight of 900.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90827826
Molecular FormulaC47H47F2N3O9S2
Molecular Weight900.03 g/mol
Exact Mass899.27
IUPAC Name[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
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3C)cc3ccc(F)cc23)cc1
InChIInChI=1S/C47H47F2N3O9S2/c1-6-51(7-2)62(55,56)40-16-12-38(13-17-40)59-46-30(3)34(24-32-8-10-36(48)28-42(32)46)26-44(53)61-45(54)27-35-25-33-9-11-37(49)29-43(33)47(31(35)4)60-39-14-18-41(19-15-39)63(57,58)52-22-20-50(5)21-23-52/h8-19,24-25,28-29H,6-7,20-23,26-27H2,1-5H3
InChIKeyZGNVFCIYWUKKCX-UHFFFAOYSA-N
XLogP8.29
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.03
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-[4-[4-(diethylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86695020
methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
CID 86695019
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736
methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695024
N-[4-(diethylsulfamoyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100655190
N,N-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
N,N-diethyl-4-[4-(trifluoromethylsulfonyl)phenoxy]benzenesulfonamide
CID 13078532
2-[4-(diethylsulfamoyl)phenoxy]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 28562560
2-[4-[2-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 67304169
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
N,N-diethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 24525790

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)S(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3C)cc3ccc(F)cc23)cc1.
What is the InChIKey of [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?
The InChIKey is ZGNVFCIYWUKKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N3O9S2/c1-6-51(7-2)62(55,56)40-16-12-38(13-17-40)59-46-30(3)34(24-32-8-10-36(48)28-42(32)46)26-44(53)61-45(54)27-35-25-33-9-11-37(49)29-43(33)47(31(35)4)60-39-14-18-41(19-15-39)63(57,58)52-22-20-50(5)21-23-52/h8-19,24-25,28-29H,6-7,20-23,26-27H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 900.03 g/mol, XLogP of 8.29, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90827826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).