N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide

C23H26N2O4S — CID 42581154

IUPACN-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide
SMILESCOCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26N2O4S/c1-16-10-12-19(13-11-16)23(26)24-22-21(17(2)18(3)25(22)14-15-29-4)30(27,28)20-8-6-5-7-9-20/h5-13H,14-15H2,1-4H3,(H,24,26)
InChIKeyBAMQUSWSIBRKFJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.14
Rot. Bonds7

About N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide

N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide (PubChem CID 42581154) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide
PubChem CID42581154
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide
SMILESCOCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26N2O4S/c1-16-10-12-19(13-11-16)23(26)24-22-21(17(2)18(3)25(22)14-15-29-4)30(27,28)20-8-6-5-7-9-20/h5-13H,14-15H2,1-4H3,(H,24,26)
InChIKeyBAMQUSWSIBRKFJ-UHFFFAOYSA-N
XLogP4.14
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide (CID 42581154) is N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide is COCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide?
The InChIKey is BAMQUSWSIBRKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16-10-12-19(13-11-16)23(26)24-22-21(17(2)18(3)25(22)14-15-29-4)30(27,28)20-8-6-5-7-9-20/h5-13H,14-15H2,1-4H3,(H,24,26).
What are the key properties of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide?
N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 42581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).