N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

C19H22FN3O6S — CID 24508344

IUPACN-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCN(CCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O6S/c1-21(8-13-29-19-5-3-2-4-16(19)20)17-7-6-15(14-18(17)23(24)25)30(26,27)22-9-11-28-12-10-22/h2-7,14H,8-13H2,1H3
InChIKeyDBMGJIICNWCELD-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.27
Rot. Bonds8

About N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 24508344) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID24508344
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCN(CCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O6S/c1-21(8-13-29-19-5-3-2-4-16(19)20)17-7-6-15(14-18(17)23(24)25)30(26,27)22-9-11-28-12-10-22/h2-7,14H,8-13H2,1H3
InChIKeyDBMGJIICNWCELD-UHFFFAOYSA-N
XLogP2.27
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
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-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 24508348
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 7923071
N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 55829731
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 24508344) is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is CN(CCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is DBMGJIICNWCELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-21(8-13-29-19-5-3-2-4-16(19)20)17-7-6-15(14-18(17)23(24)25)30(26,27)22-9-11-28-12-10-22/h2-7,14H,8-13H2,1H3.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 439.47 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 24508344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).