N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide

C20H22N2O4S — CID 177149606

IUPACN-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
SMILESCNCCS(=O)(=O)N(C)c1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C20H22N2O4S/c1-14-4-6-15(7-5-14)18-13-16-12-17(8-9-19(16)26-20(18)23)22(3)27(24,25)11-10-21-2/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyKXCDVZWZYSLSFF-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.75
Rot. Bonds6

About N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide

N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide (PubChem CID 177149606) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
PubChem CID177149606
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide
SMILESCNCCS(=O)(=O)N(C)c1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C20H22N2O4S/c1-14-4-6-15(7-5-14)18-13-16-12-17(8-9-19(16)26-20(18)23)22(3)27(24,25)11-10-21-2/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyKXCDVZWZYSLSFF-UHFFFAOYSA-N
XLogP2.75
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide?
The IUPAC name of N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide (CID 177149606) is N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide?
The canonical SMILES for N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide is CNCCS(=O)(=O)N(C)c1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1.
What is the InChIKey of N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide?
The InChIKey is KXCDVZWZYSLSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-4-6-15(7-5-14)18-13-16-12-17(8-9-19(16)26-20(18)23)22(3)27(24,25)11-10-21-2/h4-9,12-13,21H,10-11H2,1-3H3.
What are the key properties of N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide?
N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(methylamino)-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]ethanesulfonamide is sourced from PubChem (CID 177149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).