2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide

C21H22N2O4S — CID 67611137

IUPAC2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc(CC(c3ccccc3)S(N)(=O)=O)n2C)cc1
InChIInChI=1S/C21H22N2O4S/c1-23-17(14-20(28(22,25)26)15-6-4-3-5-7-15)10-13-19(23)21(24)16-8-11-18(27-2)12-9-16/h3-13,20H,14H2,1-2H3,(H2,22,25,26)
InChIKeyPHQOIWXHTLHYFI-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.84
Rot. Bonds7

About 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide

2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide (PubChem CID 67611137) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide.

Molecular Properties

Compound Name2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
PubChem CID67611137
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc(CC(c3ccccc3)S(N)(=O)=O)n2C)cc1
InChIInChI=1S/C21H22N2O4S/c1-23-17(14-20(28(22,25)26)15-6-4-3-5-7-15)10-13-19(23)21(24)16-8-11-18(27-2)12-9-16/h3-13,20H,14H2,1-2H3,(H2,22,25,26)
InChIKeyPHQOIWXHTLHYFI-UHFFFAOYSA-N
XLogP2.84
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile
CID 140996318
[1-(5-benzoyl-1-methylpyrrol-2-yl)-2-phenyl-3-sulfamoylpropan-2-yl] acetate
CID 67611362
1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
CID 67611612
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(1S)-1,2-diphenylethanesulfonamide
CID 15655609
2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide
CID 67611400
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
(4-fluoro-1,5-dimethylpyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 67575174
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
(1-aminopyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 19973184

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide?
The IUPAC name of 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide (CID 67611137) is 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide.
What is the SMILES notation for 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide?
The canonical SMILES for 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide is COc1ccc(C(=O)c2ccc(CC(c3ccccc3)S(N)(=O)=O)n2C)cc1.
What is the InChIKey of 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide?
The InChIKey is PHQOIWXHTLHYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-23-17(14-20(28(22,25)26)15-6-4-3-5-7-15)10-13-19(23)21(24)16-8-11-18(27-2)12-9-16/h3-13,20H,14H2,1-2H3,(H2,22,25,26).
What are the key properties of 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide?
2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide is sourced from PubChem (CID 67611137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).