4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide

C19H16Cl2N4O5S — CID 51932539

IUPAC4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C19H16Cl2N4O5S/c1-12(13-4-3-5-15(10-13)25(27)28)23(2)31(29,30)16-8-6-14(7-9-16)24-19(26)18(21)17(20)11-22-24/h3-12H,1-2H3/t12-/m0/s1
InChIKeyILRFLVIDOSJUBT-LBPRGKRZSA-N
MW483.33 g/mol
LogP3.83
Rot. Bonds6

About 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide

4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide (PubChem CID 51932539) has the molecular formula C19H16Cl2N4O5S and a molecular weight of 483.33 g/mol. Its IUPAC name is 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide
PubChem CID51932539
Molecular FormulaC19H16Cl2N4O5S
Molecular Weight483.33 g/mol
Exact Mass482.02
IUPAC Name4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C19H16Cl2N4O5S/c1-12(13-4-3-5-15(10-13)25(27)28)23(2)31(29,30)16-8-6-14(7-9-16)24-19(26)18(21)17(20)11-22-24/h3-12H,1-2H3/t12-/m0/s1
InChIKeyILRFLVIDOSJUBT-LBPRGKRZSA-N
XLogP3.83
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide (CID 51932539) is 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide?
The InChIKey is ILRFLVIDOSJUBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16Cl2N4O5S/c1-12(13-4-3-5-15(10-13)25(27)28)23(2)31(29,30)16-8-6-14(7-9-16)24-19(26)18(21)17(20)11-22-24/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide?
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide has a molecular weight of 483.33 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 51932539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).