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

C18H20FN3O4S — CID 34044359

IUPACN-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cccc(F)c2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H20FN3O4S/c19-15-5-3-4-14(12-15)8-9-20-17-7-6-16(22(23)24)13-18(17)27(25,26)21-10-1-2-11-21/h3-7,12-13,20H,1-2,8-11H2
InChIKeyWCACWSQHMTYEOF-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.17
Rot. Bonds7

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

N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 34044359) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID34044359
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cccc(F)c2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H20FN3O4S/c19-15-5-3-4-14(12-15)8-9-20-17-7-6-16(22(23)24)13-18(17)27(25,26)21-10-1-2-11-21/h3-7,12-13,20H,1-2,8-11H2
InChIKeyWCACWSQHMTYEOF-UHFFFAOYSA-N
XLogP3.17
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 34044359) is N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1ccc(NCCc2cccc(F)c2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is WCACWSQHMTYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c19-15-5-3-4-14(12-15)8-9-20-17-7-6-16(22(23)24)13-18(17)27(25,26)21-10-1-2-11-21/h3-7,12-13,20H,1-2,8-11H2.
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 393.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 34044359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).