4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C11H14FN3O4S — CID 97341877

IUPAC4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2CCNC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H14FN3O4S/c1-7-4-9(5-10(11(7)12)15(16)17)20(18,19)14-8-2-3-13-6-8/h4-5,8,13-14H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyUKHPJKGXFNTYSR-QMMMGPOBSA-N
MW303.32 g/mol
LogP0.68
Rot. Bonds4

About 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 97341877) has the molecular formula C11H14FN3O4S and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID97341877
Molecular FormulaC11H14FN3O4S
Molecular Weight303.32 g/mol
Exact Mass303.07
IUPAC Name4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2CCNC2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H14FN3O4S/c1-7-4-9(5-10(11(7)12)15(16)17)20(18,19)14-8-2-3-13-6-8/h4-5,8,13-14H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyUKHPJKGXFNTYSR-QMMMGPOBSA-N
XLogP0.68
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.68
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

4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
4-fluoro-3-methyl-5-nitro-N-(oxetan-3-yl)benzenesulfonamide
CID 113306312
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
4-fluoro-3-methyl-5-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83017405
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 97341877) is 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)N[C@H]2CCNC2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is UKHPJKGXFNTYSR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c1-7-4-9(5-10(11(7)12)15(16)17)20(18,19)14-8-2-3-13-6-8/h4-5,8,13-14H,2-3,6H2,1H3/t8-/m0/s1.
What are the key properties of 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 303.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 97341877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).