2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C27H31N3O7S2 — CID 43875042

IUPAC2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H31N3O7S2/c1-2-36-23-9-7-22(8-10-23)29-38(32,33)25-15-11-24(12-16-25)37-20-27(31)28-19-21-5-13-26(14-6-21)39(34,35)30-17-3-4-18-30/h5-16,29H,2-4,17-20H2,1H3,(H,28,31)
InChIKeyFKZUDUGOKVMCNE-UHFFFAOYSA-N
MW573.69 g/mol
LogP3.37
Rot. Bonds12

About 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43875042) has the molecular formula C27H31N3O7S2 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43875042
Molecular FormulaC27H31N3O7S2
Molecular Weight573.69 g/mol
Exact Mass573.16
IUPAC Name2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H31N3O7S2/c1-2-36-23-9-7-22(8-10-23)29-38(32,33)25-15-11-24(12-16-25)37-20-27(31)28-19-21-5-13-26(14-6-21)39(34,35)30-17-3-4-18-30/h5-16,29H,2-4,17-20H2,1H3,(H,28,31)
InChIKeyFKZUDUGOKVMCNE-UHFFFAOYSA-N
XLogP3.37
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875034
2-[4-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875030
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3943831
2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43875035
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28562368
2-(4-morpholin-4-ylsulfonylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28562499
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 28562564
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43875042) is 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is FKZUDUGOKVMCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S2/c1-2-36-23-9-7-22(8-10-23)29-38(32,33)25-15-11-24(12-16-25)37-20-27(31)28-19-21-5-13-26(14-6-21)39(34,35)30-17-3-4-18-30/h5-16,29H,2-4,17-20H2,1H3,(H,28,31).
What are the key properties of 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 573.69 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43875042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).