4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline

C20H17FN2O4S — CID 133331978

IUPAC4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(C(Nc2ccc(F)cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C20H17FN2O4S/c1-28(26,27)17-9-5-8-15(12-17)20(14-6-3-2-4-7-14)22-18-11-10-16(21)13-19(18)23(24)25/h2-13,20,22H,1H3
InChIKeyPCHZNQKDOMPWOM-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.34
Rot. Bonds6

About 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline

4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline (PubChem CID 133331978) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
PubChem CID133331978
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(C(Nc2ccc(F)cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C20H17FN2O4S/c1-28(26,27)17-9-5-8-15(12-17)20(14-6-3-2-4-7-14)22-18-11-10-16(21)13-19(18)23(24)25/h2-13,20,22H,1H3
InChIKeyPCHZNQKDOMPWOM-UHFFFAOYSA-N
XLogP4.34
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.34
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-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline
CID 133341183
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
N-benzhydryl-2,4-difluoroaniline
CID 82096621
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline (CID 133331978) is 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline is CS(=O)(=O)c1cccc(C(Nc2ccc(F)cc2[N+](=O)[O-])c2ccccc2)c1.
What is the InChIKey of 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline?
The InChIKey is PCHZNQKDOMPWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-28(26,27)17-9-5-8-15(12-17)20(14-6-3-2-4-7-14)22-18-11-10-16(21)13-19(18)23(24)25/h2-13,20,22H,1H3.
What are the key properties of 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline?
4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline has a molecular weight of 400.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline is sourced from PubChem (CID 133331978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).