2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide

C21H22N2O4S — CID 50778716

IUPAC2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)c1
InChIInChI=1S/C21H22N2O4S/c1-14-9-10-15(2)18(13-14)28(25,26)22-19-20(23-11-5-6-12-23)16-7-3-4-8-17(16)27-21(19)24/h3-4,7-10,13,22H,5-6,11-12H2,1-2H3
InChIKeyJHYWEPFDRGBSHM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.81
Rot. Bonds4

About 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide

2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide (PubChem CID 50778716) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
PubChem CID50778716
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)c1
InChIInChI=1S/C21H22N2O4S/c1-14-9-10-15(2)18(13-14)28(25,26)22-19-20(23-11-5-6-12-23)16-7-3-4-8-17(16)27-21(19)24/h3-4,7-10,13,22H,5-6,11-12H2,1-2H3
InChIKeyJHYWEPFDRGBSHM-UHFFFAOYSA-N
XLogP3.81
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
CID 50778841
3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
CID 50778713
4-fluoro-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
CID 50778740
4-ethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
CID 50778807
2,4-dimethyl-N-[4-(methylamino)-2-oxochromen-3-yl]benzenesulfonamide
CID 6621778
3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide
CID 50778760
N-(2,6-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 8504690
2,5-dimethyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 1184157
2,5-dimethyl-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 3483588
N-[4-(ethylamino)-2-oxochromen-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 50778788
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
2,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640329

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide (CID 50778716) is 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)c1.
What is the InChIKey of 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The InChIKey is JHYWEPFDRGBSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-9-10-15(2)18(13-14)28(25,26)22-19-20(23-11-5-6-12-23)16-7-3-4-8-17(16)27-21(19)24/h3-4,7-10,13,22H,5-6,11-12H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide is sourced from PubChem (CID 50778716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).