2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide

C16H22N2O4S — CID 50955316

IUPAC2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCc1cc(C)c2oc(=O)cc(CNCCS(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C16H22N2O4S/c1-11-7-12(2)16-14(8-11)13(9-15(19)22-16)10-17-5-6-23(20,21)18(3)4/h7-9,17H,5-6,10H2,1-4H3
InChIKeyFQRQPZPBVWXVOH-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.39
Rot. Bonds6

About 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide

2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 50955316) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID50955316
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCc1cc(C)c2oc(=O)cc(CNCCS(=O)(=O)N(C)C)c2c1
InChIInChI=1S/C16H22N2O4S/c1-11-7-12(2)16-14(8-11)13(9-15(19)22-16)10-17-5-6-23(20,21)18(3)4/h7-9,17H,5-6,10H2,1-4H3
InChIKeyFQRQPZPBVWXVOH-UHFFFAOYSA-N
XLogP1.39
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[(2,4,5-trimethylphenyl)methylamino]ethanesulfonamide
CID 106335145
2-chloro-N-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]propanamide
CID 110274787
N,N-dimethyl-2-[(2,4,5-trifluorophenyl)methylamino]ethanesulfonamide
CID 106334922
N,N-dimethyl-2-[(4-methylphenyl)methylamino]ethanesulfonamide
CID 106335849
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-N,N-dimethylethanesulfonamide
CID 114175071
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
CID 7198582
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335391
N-[2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262867
2-[(5-tert-butylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335429
2-[(5-ethylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 114175013

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide (CID 50955316) is 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide is Cc1cc(C)c2oc(=O)cc(CNCCS(=O)(=O)N(C)C)c2c1.
What is the InChIKey of 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is FQRQPZPBVWXVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-7-12(2)16-14(8-11)13(9-15(19)22-16)10-17-5-6-23(20,21)18(3)4/h7-9,17H,5-6,10H2,1-4H3.
What are the key properties of 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dimethyl-2-oxochromen-4-yl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 50955316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).