N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline

C16H17FN2O5S — CID 133402511

IUPACN-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)Oc1cccc(F)c1
InChIInChI=1S/C16H17FN2O5S/c1-11(24-14-5-3-4-12(17)8-14)10-18-13-6-7-15(19(20)21)16(9-13)25(2,22)23/h3-9,11,18H,10H2,1-2H3
InChIKeySRZMZHBQWCOEAU-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.02
Rot. Bonds7

About N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline

N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402511) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133402511
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC NameN-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)Oc1cccc(F)c1
InChIInChI=1S/C16H17FN2O5S/c1-11(24-14-5-3-4-12(17)8-14)10-18-13-6-7-15(19(20)21)16(9-13)25(2,22)23/h3-9,11,18H,10H2,1-2H3
InChIKeySRZMZHBQWCOEAU-UHFFFAOYSA-N
XLogP3.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
CID 133402533
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
N-[2-(3,5-dimethylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133402272
N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401643
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
CID 133412343
4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133401706
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline (CID 133402511) is N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline is CC(CNc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)Oc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is SRZMZHBQWCOEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-11(24-14-5-3-4-12(17)8-14)10-18-13-6-7-15(19(20)21)16(9-13)25(2,22)23/h3-9,11,18H,10H2,1-2H3.
What are the key properties of N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline?
N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 368.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).