N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide

C12H14FN3O5S — CID 51240550

IUPACN-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN3O5S/c1-22(20,21)15-6-2-3-10(15)12(17)14-8-4-5-9(13)11(7-8)16(18)19/h4-5,7,10H,2-3,6H2,1H3,(H,14,17)
InChIKeyKXUNRMNITKIDKF-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.10
Rot. Bonds4

About N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide

N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 51240550) has the molecular formula C12H14FN3O5S and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID51240550
Molecular FormulaC12H14FN3O5S
Molecular Weight331.33 g/mol
Exact Mass331.06
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN3O5S/c1-22(20,21)15-6-2-3-10(15)12(17)14-8-4-5-9(13)11(7-8)16(18)19/h4-5,7,10H,2-3,6H2,1H3,(H,14,17)
InChIKeyKXUNRMNITKIDKF-UHFFFAOYSA-N
XLogP1.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.10
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

(2R)-2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 1443606
2-N-tert-butyl-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 3230357
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
N-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 87026032
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55802327
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093594
1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 46419731
N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 51240550) is N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is KXUNRMNITKIDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5S/c1-22(20,21)15-6-2-3-10(15)12(17)14-8-4-5-9(13)11(7-8)16(18)19/h4-5,7,10H,2-3,6H2,1H3,(H,14,17).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 51240550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).