N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide

C8H14BrN3O3S — CID 106304886

IUPACN-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCCCOCCBr)c1ccn[nH]1
InChIInChI=1S/C8H14BrN3O3S/c9-3-7-15-6-1-4-11-16(13,14)8-2-5-10-12-8/h2,5,11H,1,3-4,6-7H2,(H,10,12)
InChIKeyMDIQOYFTFCWAER-UHFFFAOYSA-N
MW312.19 g/mol
LogP0.49
Rot. Bonds8

About N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide

N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide (PubChem CID 106304886) has the molecular formula C8H14BrN3O3S and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide
PubChem CID106304886
Molecular FormulaC8H14BrN3O3S
Molecular Weight312.19 g/mol
Exact Mass310.99
IUPAC NameN-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCCCOCCBr)c1ccn[nH]1
InChIInChI=1S/C8H14BrN3O3S/c9-3-7-15-6-1-4-11-16(13,14)8-2-5-10-12-8/h2,5,11H,1,3-4,6-7H2,(H,10,12)
InChIKeyMDIQOYFTFCWAER-UHFFFAOYSA-N
XLogP0.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-1H-pyrazole-5-sulfonamide
CID 102692369
N-(3-propan-2-yloxypropyl)-1H-pyrazole-5-sulfonamide
CID 102692436
N-[2-(2-methoxyethoxy)ethyl]-1H-pyrazole-5-sulfonamide
CID 102692888
N-(2-ethoxyethyl)-1H-pyrazole-5-sulfonamide
CID 102691892
N-[2-(2-methylprop-2-enoxy)ethyl]-1H-pyrazole-5-sulfonamide
CID 102691011
N-(6-iodohexyl)-1H-pyrazole-5-sulfonamide
CID 107849067
N-[2-(2-methylpropoxy)ethyl]-1H-pyrazole-5-sulfonamide
CID 102693440
N-(4-aminopentyl)-1H-pyrazole-5-sulfonamide
CID 106125806
N-(4-cyanobutyl)-1H-pyrazole-5-sulfonamide
CID 102691141
N-(cyclohexylmethyl)-1H-pyrazole-5-sulfonamide
CID 102691651
3-(1H-pyrazol-5-ylsulfonylamino)propanethioamide
CID 102691194
N-(3-chloro-4-methoxybutyl)-1H-pyrazole-5-sulfonamide
CID 106245564

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide (CID 106304886) is N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide is O=S(=O)(NCCCOCCBr)c1ccn[nH]1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide?
The InChIKey is MDIQOYFTFCWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O3S/c9-3-7-15-6-1-4-11-16(13,14)8-2-5-10-12-8/h2,5,11H,1,3-4,6-7H2,(H,10,12).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide?
N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide has a molecular weight of 312.19 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106304886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).