3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide

C20H17N5O2S — CID 71607953

IUPAC3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide
SMILESNc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIInChI=1S/C20H17N5O2S/c21-14-8-10-15(11-9-14)23-20-18-7-2-1-6-17(18)19(24-25-20)13-4-3-5-16(12-13)28(22,26)27/h1-12H,21H2,(H,23,25)(H2,22,26,27)
InChIKeyWPAWKHWQSURIPJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.27
Rot. Bonds4

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

3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide (PubChem CID 71607953) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide
PubChem CID71607953
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide
SMILESNc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIInChI=1S/C20H17N5O2S/c21-14-8-10-15(11-9-14)23-20-18-7-2-1-6-17(18)19(24-25-20)13-4-3-5-16(12-13)28(22,26)27/h1-12H,21H2,(H,23,25)(H2,22,26,27)
InChIKeyWPAWKHWQSURIPJ-UHFFFAOYSA-N
XLogP3.27
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Methylphthalazin-1-yl)amino]benzenesulfonamide
CID 2881633
2-Methyl-5-(4-((4-sulfamoylphenyl)amino)phthalazin-1-yl)benzenesulfonamide
CID 2893744
4-(Phthalazin-1-ylamino)benzenesulfonamide
CID 134141290
5-{4-[(3,4-dichlorophenyl)amino]phthalazin-1-yl}-N,N,2-trimethylbenzenesulfonamide
CID 1390215
5-{4-[(2,5-dimethylphenyl)amino]phthalazin-1-yl}-N,2-dimethylbenzenesulfonamide
CID 1417225
2-{4-[4-(4-Methyl-3-sulfamoyl-phenyl)-phthalazin-1-ylamino]-phenyl}-acetamide
CID 1564225
N-(4-methylphenyl)-4-phenylphthalazin-1-amine
CID 3124067
N-(3-methylphenyl)-4-phenylphthalazin-1-amine
CID 12797778
3-[[4-[4-(Trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
CID 71607916
3-[4-(4-Tert-butylanilino)phthalazin-1-yl]benzenesulfonamide
CID 71607954
Sulfonamide derivative 12
CID 71607911
4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(3-methylphenyl)phthalazin-1-amine
CID 1389762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide (CID 71607953) is 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide is Nc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide?
The InChIKey is WPAWKHWQSURIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-14-8-10-15(11-9-14)23-20-18-7-2-1-6-17(18)19(24-25-20)13-4-3-5-16(12-13)28(22,26)27/h1-12H,21H2,(H,23,25)(H2,22,26,27).
What are the key properties of 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide?
3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide has a molecular weight of 391.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminoanilino)phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 71607953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).