N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline

C19H21FN2O4S — CID 133302528

IUPACN-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2cccc(CS(=O)(=O)C3CCCCC3)c2)c(F)c1
InChIInChI=1S/C19H21FN2O4S/c20-18-12-16(22(23)24)9-10-19(18)21-15-6-4-5-14(11-15)13-27(25,26)17-7-2-1-3-8-17/h4-6,9-12,17,21H,1-3,7-8,13H2
InChIKeyQCKGEVVLBATTIM-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.72
Rot. Bonds6

About N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline

N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline (PubChem CID 133302528) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline
PubChem CID133302528
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2cccc(CS(=O)(=O)C3CCCCC3)c2)c(F)c1
InChIInChI=1S/C19H21FN2O4S/c20-18-12-16(22(23)24)9-10-19(18)21-15-6-4-5-14(11-15)13-27(25,26)17-7-2-1-3-8-17/h4-6,9-12,17,21H,1-3,7-8,13H2
InChIKeyQCKGEVVLBATTIM-UHFFFAOYSA-N
XLogP4.72
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.72
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-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline (CID 133302528) is N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(Nc2cccc(CS(=O)(=O)C3CCCCC3)c2)c(F)c1.
What is the InChIKey of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline?
The InChIKey is QCKGEVVLBATTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c20-18-12-16(22(23)24)9-10-19(18)21-15-6-4-5-14(11-15)13-27(25,26)17-7-2-1-3-8-17/h4-6,9-12,17,21H,1-3,7-8,13H2.
What are the key properties of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline?
N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline has a molecular weight of 392.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 133302528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).