3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide

C24H24N4O2S — CID 71607954

IUPAC3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIInChI=1S/C24H24N4O2S/c1-24(2,3)17-11-13-18(14-12-17)26-23-21-10-5-4-9-20(21)22(27-28-23)16-7-6-8-19(15-16)31(25,29)30/h4-15H,1-3H3,(H,26,28)(H2,25,29,30)
InChIKeyKKMBIRFSXYZYDA-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.99
Rot. Bonds4

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

3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide (PubChem CID 71607954) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide
PubChem CID71607954
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIInChI=1S/C24H24N4O2S/c1-24(2,3)17-11-13-18(14-12-17)26-23-21-10-5-4-9-20(21)22(27-28-23)16-7-6-8-19(15-16)31(25,29)30/h4-15H,1-3H3,(H,26,28)(H2,25,29,30)
InChIKeyKKMBIRFSXYZYDA-UHFFFAOYSA-N
XLogP4.99
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(2,5-dimethylphenyl)amino]phthalazin-1-yl}-N,2-dimethylbenzenesulfonamide
CID 1417225
2-[4-[[4-(4-Methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino]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-Aminoanilino)phthalazin-1-yl]benzenesulfonamide
CID 71607953
Sulfonamide derivative 12
CID 71607911
N-(2,4-dimethylphenyl)-4-[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]phthalazin-1-amine
CID 1386187
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-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide (CID 71607954) is 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide is CC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide?
The InChIKey is KKMBIRFSXYZYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-24(2,3)17-11-13-18(14-12-17)26-23-21-10-5-4-9-20(21)22(27-28-23)16-7-6-8-19(15-16)31(25,29)30/h4-15H,1-3H3,(H,26,28)(H2,25,29,30).
What are the key properties of 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide?
3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylanilino)phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 71607954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).