N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide

C19H27N3O5S — CID 55498462

IUPACN,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)oc3c(C)c(O)ccc23)CC1
InChIInChI=1S/C19H27N3O5S/c1-4-21(5-2)28(25,26)22-10-8-20(9-11-22)13-15-12-18(24)27-19-14(3)17(23)7-6-16(15)19/h6-7,12,23H,4-5,8-11,13H2,1-3H3
InChIKeyDYUYVZDDVSJVJI-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.51
Rot. Bonds6

About N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide

N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide (PubChem CID 55498462) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
PubChem CID55498462
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)oc3c(C)c(O)ccc23)CC1
InChIInChI=1S/C19H27N3O5S/c1-4-21(5-2)28(25,26)22-10-8-20(9-11-22)13-15-12-18(24)27-19-14(3)17(23)7-6-16(15)19/h6-7,12,23H,4-5,8-11,13H2,1-3H3
InChIKeyDYUYVZDDVSJVJI-UHFFFAOYSA-N
XLogP1.51
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 42102557
7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 27202698
7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 32732088
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 55601008
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide (CID 55498462) is N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)oc3c(C)c(O)ccc23)CC1.
What is the InChIKey of N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
The InChIKey is DYUYVZDDVSJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-4-21(5-2)28(25,26)22-10-8-20(9-11-22)13-15-12-18(24)27-19-14(3)17(23)7-6-16(15)19/h6-7,12,23H,4-5,8-11,13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 409.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 55498462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).