N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide

C23H26N2O4S — CID 70104608

IUPACN-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
SMILESCc1ccc(C(=O)c2ccc(Cc3ccc(NS(=O)(=O)CCO)cc3)n2C)c(C)c1
InChIInChI=1S/C23H26N2O4S/c1-16-4-10-21(17(2)14-16)23(27)22-11-9-20(25(22)3)15-18-5-7-19(8-6-18)24-30(28,29)13-12-26/h4-11,14,24,26H,12-13,15H2,1-3H3
InChIKeyXFHFGURKCXVMNS-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.20
Rot. Bonds8

About N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide

N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 70104608) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
PubChem CID70104608
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
SMILESCc1ccc(C(=O)c2ccc(Cc3ccc(NS(=O)(=O)CCO)cc3)n2C)c(C)c1
InChIInChI=1S/C23H26N2O4S/c1-16-4-10-21(17(2)14-16)23(27)22-11-9-20(25(22)3)15-18-5-7-19(8-6-18)24-30(28,29)13-12-26/h4-11,14,24,26H,12-13,15H2,1-3H3
InChIKeyXFHFGURKCXVMNS-UHFFFAOYSA-N
XLogP3.20
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70103781
N-[3-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70103642
N-[4-[[1,4-dimethyl-5-(2-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70101609
N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70100389
3-hydroxy-N-(4-methylphenyl)propane-1-sulfonamide
CID 94685063
2,4-dimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 38122928
N-[4-[[5-(2,4-dimethoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-3-fluorophenyl]methanesulfonamide
CID 139878124
(2,4-dimethylphenyl)-(1-methylpyrrol-2-yl)methanone
CID 140996356
1-[4-[[3-fluoro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]-3-(2-hydroxyethyl)urea
CID 67575363
4-(2-hydroxyethylsulfonylamino)benzenesulfonamide
CID 79026491
2-hydroxy-N-(4-propoxyphenyl)ethanesulfonamide
CID 79578942
(2,4-dimethylphenyl)-[3-[2-(hydroxymethyl)pyrrol-1-yl]-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methanone
CID 126609299

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide (CID 70104608) is N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide is Cc1ccc(C(=O)c2ccc(Cc3ccc(NS(=O)(=O)CCO)cc3)n2C)c(C)c1.
What is the InChIKey of N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
The InChIKey is XFHFGURKCXVMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16-4-10-21(17(2)14-16)23(27)22-11-9-20(25(22)3)15-18-5-7-19(8-6-18)24-30(28,29)13-12-26/h4-11,14,24,26H,12-13,15H2,1-3H3.
What are the key properties of N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide?
N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2,4-dimethylbenzoyl)-1-methylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 70104608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).