[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C28H27ClN6O5S — CID 25049576

IUPAC[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)c2C1
InChIInChI=1S/C28H27ClN6O5S/c1-3-35-15-14-23-21(16-35)26(20-6-4-5-7-22(20)31-23)28(37)40-17(2)27(36)30-18-8-10-19(11-9-18)41(38,39)34-25-13-12-24(29)32-33-25/h4-13,17H,3,14-16H2,1-2H3,(H,30,36)(H,33,34)
InChIKeyWKEQZQWODZCKLP-UHFFFAOYSA-N
MW595.08 g/mol
LogP4.04
Rot. Bonds8

About [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 25049576) has the molecular formula C28H27ClN6O5S and a molecular weight of 595.08 g/mol. Its IUPAC name is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID25049576
Molecular FormulaC28H27ClN6O5S
Molecular Weight595.08 g/mol
Exact Mass594.15
IUPAC Name[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)c2C1
InChIInChI=1S/C28H27ClN6O5S/c1-3-35-15-14-23-21(16-35)26(20-6-4-5-7-22(20)31-23)28(37)40-17(2)27(36)30-18-8-10-19(11-9-18)41(38,39)34-25-13-12-24(29)32-33-25/h4-13,17H,3,14-16H2,1-2H3,(H,30,36)(H,33,34)
InChIKeyWKEQZQWODZCKLP-UHFFFAOYSA-N
XLogP4.04
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.08
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate with MolForge

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Related Compounds

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25037129
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25038496
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[2-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25039796
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999700
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999709
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744699
[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25043345
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744709
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2637654
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533573
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860134

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 25049576) is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)c2C1.
What is the InChIKey of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is WKEQZQWODZCKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O5S/c1-3-35-15-14-23-21(16-35)26(20-6-4-5-7-22(20)31-23)28(37)40-17(2)27(36)30-18-8-10-19(11-9-18)41(38,39)34-25-13-12-24(29)32-33-25/h4-13,17H,3,14-16H2,1-2H3,(H,30,36)(H,33,34).
What are the key properties of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 595.08 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 25049576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).