N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide

C18H20F2N2O4S — CID 131741215

IUPACN-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(C[N+](=O)[O-])c1ccc(F)c(Oc2ccccc2)c1F
InChIInChI=1S/C18H20F2N2O4S/c1-18(2,3)27(25)21-15(11-22(23)24)13-9-10-14(19)17(16(13)20)26-12-7-5-4-6-8-12/h4-10,15,21H,11H2,1-3H3
InChIKeyAETVPAPOVXZDER-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.13
Rot. Bonds7

About N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide

N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 131741215) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
PubChem CID131741215
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC NameN-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(C[N+](=O)[O-])c1ccc(F)c(Oc2ccccc2)c1F
InChIInChI=1S/C18H20F2N2O4S/c1-18(2,3)27(25)21-15(11-22(23)24)13-9-10-14(19)17(16(13)20)26-12-7-5-4-6-8-12/h4-10,15,21H,11H2,1-3H3
InChIKeyAETVPAPOVXZDER-UHFFFAOYSA-N
XLogP4.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-[(1R)-2-nitro-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 169115165
N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
CID 118045788
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741265
(R)-N-[(1R)-1-(2-fluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 99646735
(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741291
(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741287
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 129130094
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
(R)-N-[(1S,3R)-3-hydroxy-1-phenylpentyl]-2-methylpropane-2-sulfinamide
CID 11196850
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 167527880
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide (CID 131741215) is N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(C[N+](=O)[O-])c1ccc(F)c(Oc2ccccc2)c1F.
What is the InChIKey of N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AETVPAPOVXZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-18(2,3)27(25)21-15(11-22(23)24)13-9-10-14(19)17(16(13)20)26-12-7-5-4-6-8-12/h4-10,15,21H,11H2,1-3H3.
What are the key properties of N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide?
N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 398.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131741215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).