4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C28H35N7O4S — CID 146012006

IUPAC4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)C4CCCCC4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C28H35N7O4S/c1-33(2)40(38,39)22-10-8-21(9-11-22)31-25-24-23(12-17-30-26(24)36)35(32-25)28(13-16-29)14-18-34(19-15-28)27(37)20-6-4-3-5-7-20/h8-12,17,20,24H,3-7,13-15,18-19H2,1-2H3,(H,31,32)
InChIKeyWSWIZSODWUAECS-UHFFFAOYSA-N
MW565.70 g/mol
LogP2.75
Rot. Bonds6

About 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012006) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146012006
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)C4CCCCC4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C28H35N7O4S/c1-33(2)40(38,39)22-10-8-21(9-11-22)31-25-24-23(12-17-30-26(24)36)35(32-25)28(13-16-29)14-18-34(19-15-28)27(37)20-6-4-3-5-7-20/h8-12,17,20,24H,3-7,13-15,18-19H2,1-2H3,(H,31,32)
InChIKeyWSWIZSODWUAECS-UHFFFAOYSA-N
XLogP2.75
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012006) is 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)C4CCCCC4)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WSWIZSODWUAECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-33(2)40(38,39)22-10-8-21(9-11-22)31-25-24-23(12-17-30-26(24)36)35(32-25)28(13-16-29)14-18-34(19-15-28)27(37)20-6-4-3-5-7-20/h8-12,17,20,24H,3-7,13-15,18-19H2,1-2H3,(H,31,32).
What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 565.70 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(cyanomethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).