N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide

C17H22N6O4S — CID 122320379

IUPACN-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N6O4S/c1-21(2)16-15(12-18-17(19-16)22-10-4-3-5-11-22)20-28(26,27)14-8-6-13(7-9-14)23(24)25/h6-9,12,20H,3-5,10-11H2,1-2H3
InChIKeyVSUYNNVEQGWFEK-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.24
Rot. Bonds6

About N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide

N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide (PubChem CID 122320379) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide
PubChem CID122320379
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC NameN-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N6O4S/c1-21(2)16-15(12-18-17(19-16)22-10-4-3-5-11-22)20-28(26,27)14-8-6-13(7-9-14)23(24)25/h6-9,12,20H,3-5,10-11H2,1-2H3
InChIKeyVSUYNNVEQGWFEK-UHFFFAOYSA-N
XLogP2.24
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 122320377
3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 91969195
3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
CID 122320356
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122320326
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122320340
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122320596
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122320602
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122320617
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122320087
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 122320338
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(3-methylphenyl)methanesulfonamide
CID 122320320
4-acetyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzamide
CID 122320305

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide (CID 122320379) is N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide is CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide?
The InChIKey is VSUYNNVEQGWFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-21(2)16-15(12-18-17(19-16)22-10-4-3-5-11-22)20-28(26,27)14-8-6-13(7-9-14)23(24)25/h6-9,12,20H,3-5,10-11H2,1-2H3.
What are the key properties of N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide?
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122320379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).