3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide

C20H15ClN4O2S — CID 71607915

IUPAC3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1
InChIInChI=1S/C20H15ClN4O2S/c21-14-10-8-13(9-11-14)19-17-6-1-2-7-18(17)20(25-24-19)23-15-4-3-5-16(12-15)28(22,26)27/h1-12H,(H,23,25)(H2,22,26,27)
InChIKeyIEJQTMUBLSCUGN-UHFFFAOYSA-N
MW410.89 g/mol
LogP4.34
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide

3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide (PubChem CID 71607915) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide
PubChem CID71607915
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1
InChIInChI=1S/C20H15ClN4O2S/c21-14-10-8-13(9-11-14)19-17-6-1-2-7-18(17)20(25-24-19)23-15-4-3-5-16(12-15)28(22,26)27/h1-12H,(H,23,25)(H2,22,26,27)
InChIKeyIEJQTMUBLSCUGN-UHFFFAOYSA-N
XLogP4.34
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide (CID 71607915) is 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The InChIKey is IEJQTMUBLSCUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c21-14-10-8-13(9-11-14)19-17-6-1-2-7-18(17)20(25-24-19)23-15-4-3-5-16(12-15)28(22,26)27/h1-12H,(H,23,25)(H2,22,26,27).
What are the key properties of 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide?
3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide has a molecular weight of 410.89 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71607915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).