2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C29H35N3O6S2 — CID 100796843

IUPAC2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1C
InChIInChI=1S/C29H35N3O6S2/c1-21-6-9-25(18-22(21)2)31-39(34,35)27-12-13-28(23(3)19-27)38-20-29(33)30-15-14-24-7-10-26(11-8-24)40(36,37)32-16-4-5-17-32/h6-13,18-19,31H,4-5,14-17,20H2,1-3H3,(H,30,33)
InChIKeyGBQVAASVUXILFJ-UHFFFAOYSA-N
MW585.75 g/mol
LogP3.93
Rot. Bonds11

About 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100796843) has the molecular formula C29H35N3O6S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
PubChem CID100796843
Molecular FormulaC29H35N3O6S2
Molecular Weight585.75 g/mol
Exact Mass585.20
IUPAC Name2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1C
InChIInChI=1S/C29H35N3O6S2/c1-21-6-9-25(18-22(21)2)31-39(34,35)27-12-13-28(23(3)19-27)38-20-29(33)30-15-14-24-7-10-26(11-8-24)40(36,37)32-16-4-5-17-32/h6-13,18-19,31H,4-5,14-17,20H2,1-3H3,(H,30,33)
InChIKeyGBQVAASVUXILFJ-UHFFFAOYSA-N
XLogP3.93
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394212
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28562658
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(2,2-dimethylpropyl)acetamide
CID 100796845
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100800412
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976
2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875114
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide
CID 99968078
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
2-[2-methyl-4-(phenylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968060
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297
N-[(2-chlorophenyl)methyl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394275
N-(3,5-dichlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394235

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100796843) is 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The InChIKey is GBQVAASVUXILFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S2/c1-21-6-9-25(18-22(21)2)31-39(34,35)27-12-13-28(23(3)19-27)38-20-29(33)30-15-14-24-7-10-26(11-8-24)40(36,37)32-16-4-5-17-32/h6-13,18-19,31H,4-5,14-17,20H2,1-3H3,(H,30,33).
What are the key properties of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 585.75 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100796843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).