2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide

C13H16ClN3O3S — CID 101116923

IUPAC2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide
SMILESO=S(=O)(NCC[NH+]([O-])Cc1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O3S/c14-11-3-5-13(6-4-11)21(19,20)16-8-9-17(18)10-12-2-1-7-15-12/h1-7,15-17H,8-10H2
InChIKeyNLWLAPBAWUOYDX-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.53
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide

2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide (PubChem CID 101116923) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide
PubChem CID101116923
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide
SMILESO=S(=O)(NCC[NH+]([O-])Cc1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O3S/c14-11-3-5-13(6-4-11)21(19,20)16-8-9-17(18)10-12-2-1-7-15-12/h1-7,15-17H,8-10H2
InChIKeyNLWLAPBAWUOYDX-UHFFFAOYSA-N
XLogP0.53
TPSA89.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 4122196
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135716267
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
4-chloro-N-(6-hydrazinyl-6-oxohexyl)benzenesulfonamide
CID 70623191
N-(3-azidopropyl)-4-chlorobenzenesulfonamide
CID 61342719
N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 101116900
4-chloro-N-[3-(2,3-dihydro-1H-inden-2-yl)propyl]benzenesulfonamide
CID 18921501
4-chloro-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666564
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide (CID 101116923) is 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide is O=S(=O)(NCC[NH+]([O-])Cc1ccc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide?
The InChIKey is NLWLAPBAWUOYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c14-11-3-5-13(6-4-11)21(19,20)16-8-9-17(18)10-12-2-1-7-15-12/h1-7,15-17H,8-10H2.
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide?
2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide has a molecular weight of 329.81 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-N-(1H-pyrrol-2-ylmethyl)ethanamine oxide is sourced from PubChem (CID 101116923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).