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

C21H23ClN2O4S2 — CID 46814882

IUPAC6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCc1cc2oc(=O)cc(CSc3ccc(S(=O)(=O)N(CC)CC)cn3)c2cc1Cl
InChIInChI=1S/C21H23ClN2O4S2/c1-4-14-9-19-17(11-18(14)22)15(10-21(25)28-19)13-29-20-8-7-16(12-23-20)30(26,27)24(5-2)6-3/h7-12H,4-6,13H2,1-3H3
InChIKeyVTWKMSBXFOYFDT-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.73
Rot. Bonds8

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

6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide (PubChem CID 46814882) has the molecular formula C21H23ClN2O4S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
PubChem CID46814882
Molecular FormulaC21H23ClN2O4S2
Molecular Weight467.01 g/mol
Exact Mass466.08
IUPAC Name6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCc1cc2oc(=O)cc(CSc3ccc(S(=O)(=O)N(CC)CC)cn3)c2cc1Cl
InChIInChI=1S/C21H23ClN2O4S2/c1-4-14-9-19-17(11-18(14)22)15(10-21(25)28-19)13-29-20-8-7-16(12-23-20)30(26,27)24(5-2)6-3/h7-12H,4-6,13H2,1-3H3
InChIKeyVTWKMSBXFOYFDT-UHFFFAOYSA-N
XLogP4.73
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.73
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

6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 30028354
6-[(2-chlorophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663670
6-[(2-ethoxyphenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40664186
N,N-diethyl-6-[(4-methylphenyl)methylsulfanyl]pyridine-3-sulfonamide
CID 40664051
6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 52531996
6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663664
N,N-diethyl-3-[5-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2412776
6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 112785228
6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 112784951
N-carbamoyl-2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 30028161
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
6-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 24675184

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide (CID 46814882) is 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide is CCc1cc2oc(=O)cc(CSc3ccc(S(=O)(=O)N(CC)CC)cn3)c2cc1Cl.
What is the InChIKey of 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is VTWKMSBXFOYFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S2/c1-4-14-9-19-17(11-18(14)22)15(10-21(25)28-19)13-29-20-8-7-16(12-23-20)30(26,27)24(5-2)6-3/h7-12H,4-6,13H2,1-3H3.
What are the key properties of 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 467.01 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 46814882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).