N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide

C19H21FN4O5S — CID 71875295

IUPACN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCc1c(C(=O)NCC2CCN(c3ccc(F)cc3)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN4O5S/c1-12-17(8-16(30(21,28)29)9-18(12)24(26)27)19(25)22-10-13-6-7-23(11-13)15-4-2-14(20)3-5-15/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,22,25)(H2,21,28,29)
InChIKeyZNZIPQHXSKMZKL-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.95
Rot. Bonds6

About N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide

N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide (PubChem CID 71875295) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide
PubChem CID71875295
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCc1c(C(=O)NCC2CCN(c3ccc(F)cc3)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN4O5S/c1-12-17(8-16(30(21,28)29)9-18(12)24(26)27)19(25)22-10-13-6-7-23(11-13)15-4-2-14(20)3-5-15/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,22,25)(H2,21,28,29)
InChIKeyZNZIPQHXSKMZKL-UHFFFAOYSA-N
XLogP1.95
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.95
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

N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95149559
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide
CID 56579249
6-methyl-3-nitro-2-oxo-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-1H-pyridine-4-carboxamide
CID 124877536
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 167801766
3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 38442258
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide
CID 100857695
2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide (CID 71875295) is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide is Cc1c(C(=O)NCC2CCN(c3ccc(F)cc3)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
The InChIKey is ZNZIPQHXSKMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c1-12-17(8-16(30(21,28)29)9-18(12)24(26)27)19(25)22-10-13-6-7-23(11-13)15-4-2-14(20)3-5-15/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,22,25)(H2,21,28,29).
What are the key properties of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide?
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide has a molecular weight of 436.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide is sourced from PubChem (CID 71875295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).