4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide

C11H14FN3O5S — CID 43597115

IUPAC4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O5S/c1-20-10-6-13-5-8(10)14-21(18,19)11-3-2-7(12)4-9(11)15(16)17/h2-4,8,10,13-14H,5-6H2,1H3/t8?,10-/m0/s1
InChIKeyJGXQWBRHQQTFQS-HTLJXXAVSA-N
MW319.31 g/mol
LogP-0.00
Rot. Bonds5

About 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide

4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide (PubChem CID 43597115) has the molecular formula C11H14FN3O5S and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
PubChem CID43597115
Molecular FormulaC11H14FN3O5S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O5S/c1-20-10-6-13-5-8(10)14-21(18,19)11-3-2-7(12)4-9(11)15(16)17/h2-4,8,10,13-14H,5-6H2,1H3/t8?,10-/m0/s1
InChIKeyJGXQWBRHQQTFQS-HTLJXXAVSA-N
XLogP-0.00
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 61142760
2,5-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597247
(4S)-N-(5-fluoro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
CID 62378345
N-(2-aminocyclopropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43596896
4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 104889684
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
3,4-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597244
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43597679
4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 106364589
5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212400
2,4-difluoro-N-(4-methylpyrrolidin-3-yl)benzenesulfonamide
CID 104826055
3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597234

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide (CID 43597115) is 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide is CO[C@H]1CNCC1NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide?
The InChIKey is JGXQWBRHQQTFQS-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H14FN3O5S/c1-20-10-6-13-5-8(10)14-21(18,19)11-3-2-7(12)4-9(11)15(16)17/h2-4,8,10,13-14H,5-6H2,1H3/t8?,10-/m0/s1.
What are the key properties of 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide?
4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide has a molecular weight of 319.31 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43597115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).