N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide

C21H24N6O4S — CID 55455919

IUPACN-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C21H24N6O4S/c1-25(2)32(30,31)18-7-3-5-16(13-18)21(29)24-15-19(28)26-9-11-27(12-10-26)20-17(14-22)6-4-8-23-20/h3-8,13H,9-12,15H2,1-2H3,(H,24,29)
InChIKeyPPXIVLCAZQUTOU-UHFFFAOYSA-N
MW456.53 g/mol
LogP0.28
Rot. Bonds6

About N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide

N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 55455919) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID55455919
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C21H24N6O4S/c1-25(2)32(30,31)18-7-3-5-16(13-18)21(29)24-15-19(28)26-9-11-27(12-10-26)20-17(14-22)6-4-8-23-20/h3-8,13H,9-12,15H2,1-2H3,(H,24,29)
InChIKeyPPXIVLCAZQUTOU-UHFFFAOYSA-N
XLogP0.28
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 18289694
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(dimethylamino)benzamide
CID 72716920
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455428
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3-(diethylsulfamoyl)benzamide
CID 119414247
3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide (CID 55455919) is N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCN(c3ncccc3C#N)CC2)c1.
What is the InChIKey of N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is PPXIVLCAZQUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-25(2)32(30,31)18-7-3-5-16(13-18)21(29)24-15-19(28)26-9-11-27(12-10-26)20-17(14-22)6-4-8-23-20/h3-8,13H,9-12,15H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 456.53 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 55455919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).