[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C19H26N4O6S — CID 51968652

IUPAC[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)ccc1C
InChIInChI=1S/C19H26N4O6S/c1-5-23(6-2)30(27,28)16-11-14(8-7-12(16)3)20-18(25)13(4)29-19(26)15-9-10-17(24)22-21-15/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)/t13-/m0/s1
InChIKeyKJQHSDGRIGYIPD-ZDUSSCGKSA-N
MW438.51 g/mol
LogP1.16
Rot. Bonds8

About [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 51968652) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID51968652
Molecular FormulaC19H26N4O6S
Molecular Weight438.51 g/mol
Exact Mass438.16
IUPAC Name[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)ccc1C
InChIInChI=1S/C19H26N4O6S/c1-5-23(6-2)30(27,28)16-11-14(8-7-12(16)3)20-18(25)13(4)29-19(26)15-9-10-17(24)22-21-15/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)/t13-/m0/s1
InChIKeyKJQHSDGRIGYIPD-ZDUSSCGKSA-N
XLogP1.16
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477382
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194856
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211340
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194863
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(3-fluorophenoxy)propanamide
CID 112781624
(2R)-2-(4-cyanophenoxy)-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 7892595
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 8899041
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772027
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 8772028
ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
CID 42971989
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 41293196

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 51968652) is [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)ccc1C.
What is the InChIKey of [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is KJQHSDGRIGYIPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N4O6S/c1-5-23(6-2)30(27,28)16-11-14(8-7-12(16)3)20-18(25)13(4)29-19(26)15-9-10-17(24)22-21-15/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 51968652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).