N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide

C26H29N3O5S — CID 4788842

IUPACN-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C
InChIInChI=1S/C26H29N3O5S/c1-6-15-29-18(2)16-25(19(29)3)26(31)17-34-23-11-9-22(10-12-23)28(5)35(32,33)24-13-7-21(8-14-24)27-20(4)30/h6-14,16H,1,15,17H2,2-5H3,(H,27,30)
InChIKeyFQRWYLOBLUPBBT-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.34
Rot. Bonds10

About N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide

N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide (PubChem CID 4788842) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
PubChem CID4788842
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)c1C
InChIInChI=1S/C26H29N3O5S/c1-6-15-29-18(2)16-25(19(29)3)26(31)17-34-23-11-9-22(10-12-23)28(5)35(32,33)24-13-7-21(8-14-24)27-20(4)30/h6-14,16H,1,15,17H2,2-5H3,(H,27,30)
InChIKeyFQRWYLOBLUPBBT-UHFFFAOYSA-N
XLogP4.34
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 2482850
N-[4-[[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide
CID 4848333
1,2,5-Trimethyl-4-(4-methylpiperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-sulfonamide
CID 16027833
4-(Azepane-1-carbonyl)-N-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrole-3-sulfonamide
CID 20945626
Ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162674771
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
N-[4-[[2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide
CID 2083535
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
N-[2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
CID 2595183

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide (CID 4788842) is N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide is C=CCn1c(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-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
The InChIKey is FQRWYLOBLUPBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-6-15-29-18(2)16-25(19(29)3)26(31)17-34-23-11-9-22(10-12-23)28(5)35(32,33)24-13-7-21(8-14-24)27-20(4)30/h6-14,16H,1,15,17H2,2-5H3,(H,27,30).
What are the key properties of N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide?
N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 495.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethoxy]phenyl]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4788842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).