6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide

C21H24N2O4S2 — CID 30028354

IUPAC6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCc2cc(=O)oc3c(C)c(C)ccc23)nc1
InChIInChI=1S/C21H24N2O4S2/c1-5-23(6-2)29(25,26)17-8-10-19(22-12-17)28-13-16-11-20(24)27-21-15(4)14(3)7-9-18(16)21/h7-12H,5-6,13H2,1-4H3
InChIKeyINLJHOBQFCRVEW-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.13
Rot. Bonds7

About 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide

6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide (PubChem CID 30028354) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
PubChem CID30028354
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCc2cc(=O)oc3c(C)c(C)ccc23)nc1
InChIInChI=1S/C21H24N2O4S2/c1-5-23(6-2)29(25,26)17-8-10-19(22-12-17)28-13-16-11-20(24)27-21-15(4)14(3)7-9-18(16)21/h7-12H,5-6,13H2,1-4H3
InChIKeyINLJHOBQFCRVEW-UHFFFAOYSA-N
XLogP4.13
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 46814882
N,N-diethyl-6-[(4-methylphenyl)methylsulfanyl]pyridine-3-sulfonamide
CID 40664051
6-[(2-chlorophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663670
6-[(2-ethoxyphenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40664186
6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663664
6-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 24675184
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
N,N-diethyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-sulfonamide
CID 40664198
N,N-diethyl-3-[5-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2412776
4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135445843

Frequently Asked Questions

What is the IUPAC name of 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide (CID 30028354) is 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(SCc2cc(=O)oc3c(C)c(C)ccc23)nc1.
What is the InChIKey of 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is INLJHOBQFCRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-5-23(6-2)29(25,26)17-8-10-19(22-12-17)28-13-16-11-20(24)27-21-15(4)14(3)7-9-18(16)21/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 432.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 30028354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).