4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide

C20H24N2O5S — CID 171386854

IUPAC4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1cccc(-c2ccc(S(=O)(=O)NC3CC(=O)N(C)C3)cc2C)c1OC
InChIInChI=1S/C20H24N2O5S/c1-13-10-15(28(24,25)21-14-11-19(23)22(2)12-14)8-9-16(13)17-6-5-7-18(26-3)20(17)27-4/h5-10,14,21H,11-12H2,1-4H3
InChIKeyBSXNYEMLJMKJFY-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.19
Rot. Bonds6

About 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide

4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 171386854) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID171386854
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1cccc(-c2ccc(S(=O)(=O)NC3CC(=O)N(C)C3)cc2C)c1OC
InChIInChI=1S/C20H24N2O5S/c1-13-10-15(28(24,25)21-14-11-19(23)22(2)12-14)8-9-16(13)17-6-5-7-18(26-3)20(17)27-4/h5-10,14,21H,11-12H2,1-4H3
InChIKeyBSXNYEMLJMKJFY-UHFFFAOYSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide (CID 171386854) is 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide is COc1cccc(-c2ccc(S(=O)(=O)NC3CC(=O)N(C)C3)cc2C)c1OC.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is BSXNYEMLJMKJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-10-15(28(24,25)21-14-11-19(23)22(2)12-14)8-9-16(13)17-6-5-7-18(26-3)20(17)27-4/h5-10,14,21H,11-12H2,1-4H3.
What are the key properties of 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide?
4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)-3-methyl-N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 171386854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).