2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C27H31N3O6S2 — CID 43875030

IUPAC2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1
InChIInChI=1S/C27H31N3O6S2/c1-20-15-21(2)17-23(16-20)29-37(32,33)25-11-7-24(8-12-25)36-19-27(31)28-18-22-5-9-26(10-6-22)38(34,35)30-13-3-4-14-30/h5-12,15-17,29H,3-4,13-14,18-19H2,1-2H3,(H,28,31)
InChIKeyQENGADXUERRIMB-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.58
Rot. Bonds10

About 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43875030) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43875030
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1
InChIInChI=1S/C27H31N3O6S2/c1-20-15-21(2)17-23(16-20)29-37(32,33)25-11-7-24(8-12-25)36-19-27(31)28-18-22-5-9-26(10-6-22)38(34,35)30-13-3-4-14-30/h5-12,15-17,29H,3-4,13-14,18-19H2,1-2H3,(H,28,31)
InChIKeyQENGADXUERRIMB-UHFFFAOYSA-N
XLogP3.58
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875034
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875042
2-[4-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736263
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-fluorophenyl)methyl]acetamide
CID 28554565
2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43875035
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 28562564
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3943831
N-[(4-fluorophenyl)methyl]-2-[4-[(3-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 28553452

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43875030) is 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c1.
What is the InChIKey of 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is QENGADXUERRIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-20-15-21(2)17-23(16-20)29-37(32,33)25-11-7-24(8-12-25)36-19-27(31)28-18-22-5-9-26(10-6-22)38(34,35)30-13-3-4-14-30/h5-12,15-17,29H,3-4,13-14,18-19H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 557.69 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43875030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).