2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide

C21H19N5O4S2 — CID 2893744

IUPAC2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIInChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
InChIKeyVXNXKGJSGMZXLZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.64
Rot. Bonds5

About 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide

2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide (PubChem CID 2893744) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide
PubChem CID2893744
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIInChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
InChIKeyVXNXKGJSGMZXLZ-UHFFFAOYSA-N
XLogP2.64
TPSA158.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-Methylphthalazin-1-yl)amino]benzenesulfonamide
CID 2881633
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
3-[[4-[4-(Trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
CID 71607916
3-[4-(4-Aminoanilino)phthalazin-1-yl]benzenesulfonamide
CID 71607953
3-[4-(4-Tert-butylanilino)phthalazin-1-yl]benzenesulfonamide
CID 71607954
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
4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-(4-methylphenyl)phthalazin-1-amine
CID 1391249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide (CID 2893744) is 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide?
The InChIKey is VXNXKGJSGMZXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30).
What are the key properties of 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide?
2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide has a molecular weight of 469.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 2893744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).