3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide

C20H22N2O4S — CID 50778760

IUPAC3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide
SMILESCCCNc1c(NS(=O)(=O)c2cc(C)cc(C)c2)c(=O)oc2ccccc12
InChIInChI=1S/C20H22N2O4S/c1-4-9-21-18-16-7-5-6-8-17(16)26-20(23)19(18)22-27(24,25)15-11-13(2)10-14(3)12-15/h5-8,10-12,21-22H,4,9H2,1-3H3
InChIKeyIZDMBUOXYWRIJM-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.03
Rot. Bonds6

About 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide

3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide (PubChem CID 50778760) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide
PubChem CID50778760
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide
SMILESCCCNc1c(NS(=O)(=O)c2cc(C)cc(C)c2)c(=O)oc2ccccc12
InChIInChI=1S/C20H22N2O4S/c1-4-9-21-18-16-7-5-6-8-17(16)26-20(23)19(18)22-27(24,25)15-11-13(2)10-14(3)12-15/h5-8,10-12,21-22H,4,9H2,1-3H3
InChIKeyIZDMBUOXYWRIJM-UHFFFAOYSA-N
XLogP4.03
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 42999
CID 42999
CID 20959260
CID 20959260
CID 6625159
CID 6625159
CID 8083541
CID 8083541
CID 8083617
CID 8083617
CID 8112670
CID 8112670
CID 20108704
CID 20108704
CID 20108738
CID 20108738
CID 20950144
CID 20950144
CID 20959259
CID 20959259
CID 20959262
CID 20959262
CID 20959264
CID 20959264

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide (CID 50778760) is 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide is CCCNc1c(NS(=O)(=O)c2cc(C)cc(C)c2)c(=O)oc2ccccc12.
What is the InChIKey of 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide?
The InChIKey is IZDMBUOXYWRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-9-21-18-16-7-5-6-8-17(16)26-20(23)19(18)22-27(24,25)15-11-13(2)10-14(3)12-15/h5-8,10-12,21-22H,4,9H2,1-3H3.
What are the key properties of 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide?
3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide is sourced from PubChem (CID 50778760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).