N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide

C16H19N4O2S+ — CID 4740479

IUPACN,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2c[n+]3cccnc3[nH]2)cc1
InChIInChI=1S/C16H18N4O2S/c1-3-20(4-2)23(21,22)14-8-6-13(7-9-14)15-12-19-11-5-10-17-16(19)18-15/h5-12H,3-4H2,1-2H3/p+1
InChIKeyCMHQBUHKTAMWDR-UHFFFAOYSA-O
MW331.42 g/mol
LogP1.85
Rot. Bonds5

About N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide

N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide (PubChem CID 4740479) has the molecular formula C16H19N4O2S+ and a molecular weight of 331.42 g/mol. Its IUPAC name is N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide
PubChem CID4740479
Molecular FormulaC16H19N4O2S+
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC NameN,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2c[n+]3cccnc3[nH]2)cc1
InChIInChI=1S/C16H18N4O2S/c1-3-20(4-2)23(21,22)14-8-6-13(7-9-14)15-12-19-11-5-10-17-16(19)18-15/h5-12H,3-4H2,1-2H3/p+1
InChIKeyCMHQBUHKTAMWDR-UHFFFAOYSA-O
XLogP1.85
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 90168120
4-[5-[3-[5-[4-(diethylsulfamoyl)phenyl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]-N,N-diethylbenzenesulfonamide
CID 118532827
[4-(diethylsulfamoyl)phenyl]azanium
CID 163754929
4-(1H-benzimidazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 101078161
N,N-diethyl-4-imidazo[1,2-a]pyrimidin-2-ylbenzenesulfonamide
CID 725634
N,N-diethylquinoline-7-sulfonamide
CID 143961440
N,N-diethylpyrimidine-2-sulfonamide
CID 44520462
N,N-diethyl-4-trimethylsilylbenzenesulfonamide
CID 11254658
N,N-diethyl-4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20958862
N,N-diethyl-4-sulfanylbenzenesulfonamide
CID 15027344
N,N-diethyl-4-(N-phenylanilino)benzenesulfonamide
CID 20654617
4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide (CID 4740479) is N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2c[n+]3cccnc3[nH]2)cc1.
What is the InChIKey of N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide?
The InChIKey is CMHQBUHKTAMWDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4O2S/c1-3-20(4-2)23(21,22)14-8-6-13(7-9-14)15-12-19-11-5-10-17-16(19)18-15/h5-12H,3-4H2,1-2H3/p+1.
What are the key properties of N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide?
N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide has a molecular weight of 331.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide is sourced from PubChem (CID 4740479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).