N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide

C22H23N3O4S — CID 39209393

IUPACN-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S/c1-2-25-22(27)19-13-6-5-12-18(19)20(24-25)21(26)23-15-8-7-11-17(14-15)30(28,29)16-9-3-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,23,26)
InChIKeyPCWRGNIYJXFHKE-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.38
Rot. Bonds5

About N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide

N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 39209393) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID39209393
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4S/c1-2-25-22(27)19-13-6-5-12-18(19)20(24-25)21(26)23-15-8-7-11-17(14-15)30(28,29)16-9-3-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,23,26)
InChIKeyPCWRGNIYJXFHKE-UHFFFAOYSA-N
XLogP3.38
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 25444498
3-(2-methylpropyl)-4-oxo-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]phthalazine-1-carboxamide
CID 55338173
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
3-ethyl-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-4-oxophthalazine-1-carboxamide
CID 17406671
N-(3-cyclopentylsulfonylphenyl)-2-phenyltriazole-4-carboxamide
CID 47026452
N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 16580980
N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 26712081
N-(3-cyclopentylsulfonylphenyl)-2-ethyl-1,3-oxazole-4-carboxamide
CID 86815081
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-(2-methylpropyl)-4-oxo-N-[3-(sulfamoylamino)phenyl]phthalazine-1-carboxamide
CID 55551620
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide (CID 39209393) is N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c2ccccc2c1=O.
What is the InChIKey of N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is PCWRGNIYJXFHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-25-22(27)19-13-6-5-12-18(19)20(24-25)21(26)23-15-8-7-11-17(14-15)30(28,29)16-9-3-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,23,26).
What are the key properties of N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide?
N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 39209393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).