1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride

C11H16ClN3O4S — CID 119967259

IUPAC1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCNC2)cc1
InChIInChI=1S/C11H15N3O4S.ClH/c15-14(16)11-3-1-9(2-4-11)8-19(17,18)13-10-5-6-12-7-10;/h1-4,10,12-13H,5-8H2;1H
InChIKeyXGWGXZDKJXZDAG-UHFFFAOYSA-N
MW321.79 g/mol
LogP0.80
Rot. Bonds5

About 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride

1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride (PubChem CID 119967259) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
PubChem CID119967259
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCNC2)cc1
InChIInChI=1S/C11H15N3O4S.ClH/c15-14(16)11-3-1-9(2-4-11)8-19(17,18)13-10-5-6-12-7-10;/h1-4,10,12-13H,5-8H2;1H
InChIKeyXGWGXZDKJXZDAG-UHFFFAOYSA-N
XLogP0.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 50.80
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

1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
CID 177197384
5-nitro-N-pyrrolidin-3-ylpyridine-2-sulfonamide
CID 71635717
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
(2S)-2-methyl-1-[(4-nitrophenyl)methylsulfonyl]piperazine;hydrochloride
CID 120717167
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119967030

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride (CID 119967259) is 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCNC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride?
The InChIKey is XGWGXZDKJXZDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c15-14(16)11-3-1-9(2-4-11)8-19(17,18)13-10-5-6-12-7-10;/h1-4,10,12-13H,5-8H2;1H.
What are the key properties of 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride?
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 119967259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).