N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide

C22H26N4O5S — CID 56513539

IUPACN,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C(c2ccccc2)N2CCCCC2=O)c1
InChIInChI=1S/C22H26N4O5S/c1-25(2)32(30,31)18-12-8-11-17(15-18)21(28)23-24-22(29)20(16-9-4-3-5-10-16)26-14-7-6-13-19(26)27/h3-5,8-12,15,20H,6-7,13-14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeySIPJESGEEHCSNR-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.45
Rot. Bonds6

About N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 56513539) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID56513539
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C(c2ccccc2)N2CCCCC2=O)c1
InChIInChI=1S/C22H26N4O5S/c1-25(2)32(30,31)18-12-8-11-17(15-18)21(28)23-24-22(29)20(16-9-4-3-5-10-16)26-14-7-6-13-19(26)27/h3-5,8-12,15,20H,6-7,13-14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeySIPJESGEEHCSNR-UHFFFAOYSA-N
XLogP1.45
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]benzoic acid
CID 119219540
2-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-2-phenylacetamide
CID 167863015
3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43001615
3-(dimethylsulfamoyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 100626204
N-[3-(morpholine-4-carbonyl)phenyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56577911
3-(dimethylsulfamoyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 100625308
3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9085488
2-(2-oxopiperidin-1-yl)-2-phenyl-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 56574475
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
3-(dimethylsulfamoyl)-N-(2-piperidin-1-ylphenyl)benzamide
CID 2426815
N-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56514636
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide (CID 56513539) is N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C(c2ccccc2)N2CCCCC2=O)c1.
What is the InChIKey of N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is SIPJESGEEHCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-25(2)32(30,31)18-12-8-11-17(15-18)21(28)23-24-22(29)20(16-9-4-3-5-10-16)26-14-7-6-13-19(26)27/h3-5,8-12,15,20H,6-7,13-14H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 56513539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).