2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide

C25H29N3O4S — CID 50751299

IUPAC2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide
SMILESCCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1cccc(OC)c1
InChIInChI=1S/C25H29N3O4S/c1-4-18-12-13-19(24-21-10-5-6-11-22(21)25(29)28(2)27-24)15-23(18)33(30,31)26-16-17-8-7-9-20(14-17)32-3/h7-9,12-15,26H,4-6,10-11,16H2,1-3H3
InChIKeyDXKUMEQNMUVJKX-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.38
Rot. Bonds7

About 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide

2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide (PubChem CID 50751299) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide
PubChem CID50751299
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide
SMILESCCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1cccc(OC)c1
InChIInChI=1S/C25H29N3O4S/c1-4-18-12-13-19(24-21-10-5-6-11-22(21)25(29)28(2)27-24)15-23(18)33(30,31)26-16-17-8-7-9-20(14-17)32-3/h7-9,12-15,26H,4-6,10-11,16H2,1-3H3
InChIKeyDXKUMEQNMUVJKX-UHFFFAOYSA-N
XLogP3.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94081412
N-[(3-methoxyphenyl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5156843
2-methyl-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 94009680
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
7-methoxy-2-methyl-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]phthalazine
CID 157040151
5-fluoro-2-methoxy-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 53288976
3-methoxy-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614282
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611953
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
methyl 5-[(3-methoxyphenyl)methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 3237854
N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide
CID 123435459

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide (CID 50751299) is 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide is CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1cccc(OC)c1.
What is the InChIKey of 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide?
The InChIKey is DXKUMEQNMUVJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-18-12-13-19(24-21-10-5-6-11-22(21)25(29)28(2)27-24)15-23(18)33(30,31)26-16-17-8-7-9-20(14-17)32-3/h7-9,12-15,26H,4-6,10-11,16H2,1-3H3.
What are the key properties of 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide?
2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(3-methoxyphenyl)methyl]-5-(3-methyl-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 50751299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).