N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide

C31H36N4O6S — CID 3277505

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OCC
InChIInChI=1S/C31H36N4O6S/c1-6-40-26-15-13-22(18-27(26)41-7-2)16-17-32-29(36)20-35-31(37)25-11-9-8-10-24(25)30(33-35)23-14-12-21(3)28(19-23)42(38,39)34(4)5/h8-15,18-19H,6-7,16-17,20H2,1-5H3,(H,32,36)
InChIKeyUSCZSGVFCVBUOU-UHFFFAOYSA-N
MW592.72 g/mol
LogP3.78
Rot. Bonds12

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide (PubChem CID 3277505) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
PubChem CID3277505
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OCC
InChIInChI=1S/C31H36N4O6S/c1-6-40-26-15-13-22(18-27(26)41-7-2)16-17-32-29(36)20-35-31(37)25-11-9-8-10-24(25)30(33-35)23-14-12-21(3)28(19-23)42(38,39)34(4)5/h8-15,18-19H,6-7,16-17,20H2,1-5H3,(H,32,36)
InChIKeyUSCZSGVFCVBUOU-UHFFFAOYSA-N
XLogP3.78
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chlorophenyl)-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
CID 1419297
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide
CID 1259083
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 24536757
ethyl 2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 83273681
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)acetamide
CID 22522546
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 20968374
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55932224
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-phenylphenoxy)acetamide
CID 7919539

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide (CID 3277505) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide is CCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide?
The InChIKey is USCZSGVFCVBUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-6-40-26-15-13-22(18-27(26)41-7-2)16-17-32-29(36)20-35-31(37)25-11-9-8-10-24(25)30(33-35)23-14-12-21(3)28(19-23)42(38,39)34(4)5/h8-15,18-19H,6-7,16-17,20H2,1-5H3,(H,32,36).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide has a molecular weight of 592.72 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 3277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).