N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C18H20FN3O4S — CID 4800818

IUPACN-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCC(Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C18H20FN3O4S/c1-13(14-5-4-6-15(19)11-14)20-17-8-7-16(12-18(17)22(23)24)27(25,26)21-9-2-3-10-21/h4-8,11-13,20H,2-3,9-10H2,1H3
InChIKeyMIXSBLPUYPIRRV-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.69
Rot. Bonds6

About N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4800818) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4800818
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCC(Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C18H20FN3O4S/c1-13(14-5-4-6-15(19)11-14)20-17-8-7-16(12-18(17)22(23)24)27(25,26)21-9-2-3-10-21/h4-8,11-13,20H,2-3,9-10H2,1H3
InChIKeyMIXSBLPUYPIRRV-UHFFFAOYSA-N
XLogP3.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.69
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

N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133337287
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4800818) is N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is CC(Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is MIXSBLPUYPIRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-13(14-5-4-6-15(19)11-14)20-17-8-7-16(12-18(17)22(23)24)27(25,26)21-9-2-3-10-21/h4-8,11-13,20H,2-3,9-10H2,1H3.
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 393.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4800818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).