N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride

C13H20ClN3O4S — CID 127266419

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-2-15-9-3-4-12(15)10-14-21(19,20)13-7-5-11(6-8-13)16(17)18;/h5-8,12,14H,2-4,9-10H2,1H3;1H
InChIKeyBFNYUHPCEDABSV-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.78
Rot. Bonds6

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 127266419) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID127266419
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-2-15-9-3-4-12(15)10-14-21(19,20)13-7-5-11(6-8-13)16(17)18;/h5-8,12,14H,2-4,9-10H2,1H3;1H
InChIKeyBFNYUHPCEDABSV-UHFFFAOYSA-N
XLogP1.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332097
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 51080618
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 140772672
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2574466
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 4889482
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258799
5-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-2-methoxybenzamide
CID 146024625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride (CID 127266419) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride is CCN1CCCC1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is BFNYUHPCEDABSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-2-15-9-3-4-12(15)10-14-21(19,20)13-7-5-11(6-8-13)16(17)18;/h5-8,12,14H,2-4,9-10H2,1H3;1H.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 127266419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).