2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide

C20H18ClN5O5S — CID 16830024

IUPAC2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1
InChIInChI=1S/C20H18ClN5O5S/c21-17-5-4-16(26(27)28)13-19(17)32(29,30)24-15-3-1-2-14(12-15)18-6-7-20(23-22-18)25-8-10-31-11-9-25/h1-7,12-13,24H,8-11H2
InChIKeyVXAHMSURAJDYIJ-UHFFFAOYSA-N
MW475.91 g/mol
LogP3.34
Rot. Bonds6

About 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide

2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 16830024) has the molecular formula C20H18ClN5O5S and a molecular weight of 475.91 g/mol. Its IUPAC name is 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID16830024
Molecular FormulaC20H18ClN5O5S
Molecular Weight475.91 g/mol
Exact Mass475.07
IUPAC Name2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1
InChIInChI=1S/C20H18ClN5O5S/c21-17-5-4-16(26(27)28)13-19(17)32(29,30)24-15-3-1-2-14(12-15)18-6-7-20(23-22-18)25-8-10-31-11-9-25/h1-7,12-13,24H,8-11H2
InChIKeyVXAHMSURAJDYIJ-UHFFFAOYSA-N
XLogP3.34
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide (CID 16830024) is 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1.
What is the InChIKey of 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is VXAHMSURAJDYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5S/c21-17-5-4-16(26(27)28)13-19(17)32(29,30)24-15-3-1-2-14(12-15)18-6-7-20(23-22-18)25-8-10-31-11-9-25/h1-7,12-13,24H,8-11H2.
What are the key properties of 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 475.91 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 16830024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).