[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C22H24N4O6S — CID 55325335

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O6S/c1-13(2)12-26-21(28)18-7-5-4-6-17(18)19(25-26)22(29)32-14(3)20(27)24-15-8-10-16(11-9-15)33(23,30)31/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H2,23,30,31)
InChIKeyWIAVDNKXTLTSPO-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.88
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55325335) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID55325335
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O6S/c1-13(2)12-26-21(28)18-7-5-4-6-17(18)19(25-26)22(29)32-14(3)20(27)24-15-8-10-16(11-9-15)33(23,30)31/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H2,23,30,31)
InChIKeyWIAVDNKXTLTSPO-UHFFFAOYSA-N
XLogP1.88
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946867
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 43030034
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55389586
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946825
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55420130
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55325335) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is WIAVDNKXTLTSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-13(2)12-26-21(28)18-7-5-4-6-17(18)19(25-26)22(29)32-14(3)20(27)24-15-8-10-16(11-9-15)33(23,30)31/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H2,23,30,31).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55325335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).