3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium

C21H28ClN4O2S+ — CID 3017180

IUPAC3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C21H28ClN4O2S/c1-26(2,3)16-4-14-23-29(27,28)20-11-9-19(10-12-20)25-15-13-21(24-25)17-5-7-18(22)8-6-17/h5-12,23H,4,13-16H2,1-3H3/q+1
InChIKeyGGBQOGPEEGGYGG-UHFFFAOYSA-N
MW436.00 g/mol
LogP3.33
Rot. Bonds8

About 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium

3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium (PubChem CID 3017180) has the molecular formula C21H28ClN4O2S+ and a molecular weight of 436.00 g/mol. Its IUPAC name is 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium
PubChem CID3017180
Molecular FormulaC21H28ClN4O2S+
Molecular Weight436.00 g/mol
Exact Mass435.16
IUPAC Name3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C21H28ClN4O2S/c1-26(2,3)16-4-14-23-29(27,28)20-11-9-19(10-12-20)25-15-13-21(24-25)17-5-7-18(22)8-6-17/h5-12,23H,4,13-16H2,1-3H3/q+1
InChIKeyGGBQOGPEEGGYGG-UHFFFAOYSA-N
XLogP3.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate
CID 124928047
sodium;5-(4-chlorophenyl)-2-[4-(2-sulfinatoethylsulfonyl)phenyl]-3,4-dihydropyrazole;hydroxide
CID 156686122
2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate
CID 3023744
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea
CID 46243210
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
4-chloro-N-[3-(2,3-dihydro-1H-inden-2-yl)propyl]benzenesulfonamide
CID 18921501
2-[(4-chlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 4122196
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium?
The IUPAC name of 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium (CID 3017180) is 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium is C[N+](C)(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium?
The InChIKey is GGBQOGPEEGGYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN4O2S/c1-26(2,3)16-4-14-23-29(27,28)20-11-9-19(10-12-20)25-15-13-21(24-25)17-5-7-18(22)8-6-17/h5-12,23H,4,13-16H2,1-3H3/q+1.
What are the key properties of 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium?
3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium has a molecular weight of 436.00 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium is sourced from PubChem (CID 3017180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).