N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline

C19H16FN3O5S — CID 133393864

IUPACN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCc2ccc(Oc3cccc(F)c3)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O5S/c1-29(26,27)17-7-3-6-16(19(17)23(24)25)21-11-13-8-9-18(22-12-13)28-15-5-2-4-14(20)10-15/h2-10,12,21H,11H2,1H3
InChIKeyOSBRYNZJYHBMEH-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.94
Rot. Bonds7

About N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline

N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393864) has the molecular formula C19H16FN3O5S and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393864
Molecular FormulaC19H16FN3O5S
Molecular Weight417.42 g/mol
Exact Mass417.08
IUPAC NameN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCc2ccc(Oc3cccc(F)c3)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O5S/c1-29(26,27)17-7-3-6-16(19(17)23(24)25)21-11-13-8-9-18(22-12-13)28-15-5-2-4-14(20)10-15/h2-10,12,21H,11H2,1H3
InChIKeyOSBRYNZJYHBMEH-UHFFFAOYSA-N
XLogP3.94
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-6-methylpyridin-2-amine
CID 133482546
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120970707
N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633675
1,1-diethyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 60610934
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
2-methyl-N-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]phenyl]propanamide
CID 133393300
(2S)-2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methylpentanamide
CID 119870375
3-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119870364
1-[2-[[6-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549762
3-ethyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441121
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 60610905

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline (CID 133393864) is N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1cccc(NCc2ccc(Oc3cccc(F)c3)nc2)c1[N+](=O)[O-].
What is the InChIKey of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is OSBRYNZJYHBMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S/c1-29(26,27)17-7-3-6-16(19(17)23(24)25)21-11-13-8-9-18(22-12-13)28-15-5-2-4-14(20)10-15/h2-10,12,21H,11H2,1H3.
What are the key properties of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline?
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 417.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).