N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide

C27H33N3O6S — CID 4848333

IUPACN-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
SMILESCOCC(C)n1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C
InChIInChI=1S/C27H33N3O6S/c1-18-15-26(20(3)30(18)19(2)16-35-6)27(32)17-36-24-11-9-23(10-12-24)29(5)37(33,34)25-13-7-22(8-14-25)28-21(4)31/h7-15,19H,16-17H2,1-6H3,(H,28,31)
InChIKeyOJEGSXWVKXYAOJ-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.36
Rot. Bonds11

About N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide

N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide (PubChem CID 4848333) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
PubChem CID4848333
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC NameN-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
SMILESCOCC(C)n1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C
InChIInChI=1S/C27H33N3O6S/c1-18-15-26(20(3)30(18)19(2)16-35-6)27(32)17-36-24-11-9-23(10-12-24)29(5)37(33,34)25-13-7-22(8-14-25)28-21(4)31/h7-15,19H,16-17H2,1-6H3,(H,28,31)
InChIKeyOJEGSXWVKXYAOJ-UHFFFAOYSA-N
XLogP4.36
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
CID 4788842
[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 2482850
Ethyl 4-({4-[(4-ethoxyphenyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 16033530
4-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-1,2,5-trimethyl-1H-pyrrole-3-sulfonamide
CID 20945652
1,2,5-Trimethyl-4-(morpholine-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-sulfonamide
CID 24790914
1-(4-ethoxyphenyl)-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 2318094
[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2497081
1-[2,5-Dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500449
N-[2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
CID 2595183
N-[4-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-N,4-dimethylbenzenesulfonamide
CID 16301494
N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
CID 16545124
N-[4-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
CID 2453169

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide (CID 4848333) is N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide is COCC(C)n1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C.
What is the InChIKey of N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
The InChIKey is OJEGSXWVKXYAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-18-15-26(20(3)30(18)19(2)16-35-6)27(32)17-36-24-11-9-23(10-12-24)29(5)37(33,34)25-13-7-22(8-14-25)28-21(4)31/h7-15,19H,16-17H2,1-6H3,(H,28,31).
What are the key properties of N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 527.64 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4848333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).