2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

C13H20ClN3O4S — CID 119974535

IUPAC2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1CCCN1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-2-10-5-6-12(16(17)18)8-13(10)21(19,20)15-9-11-4-3-7-14-11;/h5-6,8,11,14-15H,2-4,7,9H2,1H3;1H
InChIKeyXEVHSFLZIVCNAD-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.61
Rot. Bonds6

About 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119974535) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119974535
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1CCCN1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-2-10-5-6-12(16(17)18)8-13(10)21(19,20)15-9-11-4-3-7-14-11;/h5-6,8,11,14-15H,2-4,7,9H2,1H3;1H
InChIKeyXEVHSFLZIVCNAD-UHFFFAOYSA-N
XLogP1.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.61
H-Bond Donors ≤ 52
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

2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540772
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
N-(2-amino-1-cyclopentylethyl)-2-ethyl-5-nitrobenzenesulfonamide
CID 120585203
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
CID 120825235
5-cyano-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974339
N-[1-(aminomethyl)cyclopentyl]-2-ethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119981059
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 119974535) is 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1CCCN1.Cl.
What is the InChIKey of 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is XEVHSFLZIVCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-2-10-5-6-12(16(17)18)8-13(10)21(19,20)15-9-11-4-3-7-14-11;/h5-6,8,11,14-15H,2-4,7,9H2,1H3;1H.
What are the key properties of 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119974535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).