N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide

C25H30N4O4S — CID 26712081

IUPACN-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@@H]3C)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O4S/c1-4-16-28-25(31)22-11-6-5-10-21(22)23(27-28)24(30)26-19-12-14-20(15-13-19)34(32,33)29-17(2)8-7-9-18(29)3/h5-6,10-15,17-18H,4,7-9,16H2,1-3H3,(H,26,30)/t17-,18+
InChIKeyLTLQHLIUFKINNF-HDICACEKSA-N
MW482.61 g/mol
LogP4.01
Rot. Bonds6

About N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 26712081) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID26712081
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@@H]3C)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O4S/c1-4-16-28-25(31)22-11-6-5-10-21(22)23(27-28)24(30)26-19-12-14-20(15-13-19)34(32,33)29-17(2)8-7-9-18(29)3/h5-6,10-15,17-18H,4,7-9,16H2,1-3H3,(H,26,30)/t17-,18+
InChIKeyLTLQHLIUFKINNF-HDICACEKSA-N
XLogP4.01
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17398748
N-[4-(difluoromethylsulfonyl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 17404809
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 24636564
3-benzyl-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxophthalazine-1-carboxamide
CID 98394146
N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 25444498
4-oxo-3-propyl-N-[4-(tetrazol-1-yl)phenyl]phthalazine-1-carboxamide
CID 2552458
N-(4-bromo-3-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 3673937
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 39209393
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
CID 40952612
3-ethyl-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-4-oxophthalazine-1-carboxamide
CID 17406671

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 26712081) is N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@@H]3C)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is LTLQHLIUFKINNF-HDICACEKSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-4-16-28-25(31)22-11-6-5-10-21(22)23(27-28)24(30)26-19-12-14-20(15-13-19)34(32,33)29-17(2)8-7-9-18(29)3/h5-6,10-15,17-18H,4,7-9,16H2,1-3H3,(H,26,30)/t17-,18+.
What are the key properties of N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 26712081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).