4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide

C20H19BrN2O4S — CID 50778841

IUPAC4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)Nc1c(N2CCCC2)c2ccccc2oc1=O
InChIInChI=1S/C20H19BrN2O4S/c1-13-12-14(21)8-9-17(13)28(25,26)22-18-19(23-10-4-5-11-23)15-6-2-3-7-16(15)27-20(18)24/h2-3,6-9,12,22H,4-5,10-11H2,1H3
InChIKeyGDUPBTSHLCMAIG-UHFFFAOYSA-N
MW463.35 g/mol
LogP4.26
Rot. Bonds4

About 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide

4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide (PubChem CID 50778841) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
PubChem CID50778841
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)Nc1c(N2CCCC2)c2ccccc2oc1=O
InChIInChI=1S/C20H19BrN2O4S/c1-13-12-14(21)8-9-17(13)28(25,26)22-18-19(23-10-4-5-11-23)15-6-2-3-7-16(15)27-20(18)24/h2-3,6-9,12,22H,4-5,10-11H2,1H3
InChIKeyGDUPBTSHLCMAIG-UHFFFAOYSA-N
XLogP4.26
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide (CID 50778841) is 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide is Cc1cc(Br)ccc1S(=O)(=O)Nc1c(N2CCCC2)c2ccccc2oc1=O.
What is the InChIKey of 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The InChIKey is GDUPBTSHLCMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-13-12-14(21)8-9-17(13)28(25,26)22-18-19(23-10-4-5-11-23)15-6-2-3-7-16(15)27-20(18)24/h2-3,6-9,12,22H,4-5,10-11H2,1H3.
What are the key properties of 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide has a molecular weight of 463.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide is sourced from PubChem (CID 50778841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).