N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide

C13H20FN3O3S — CID 177211439

IUPACN-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCN(C)c1cc(F)cc([N+](=O)[O-])c1CNS(=O)C(C)(C)C
InChIInChI=1S/C13H20FN3O3S/c1-13(2,3)21(20)15-8-10-11(16(4)5)6-9(14)7-12(10)17(18)19/h6-7,15H,8H2,1-5H3
InChIKeyWTAXRUCJCLUCIY-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.35
Rot. Bonds5

About N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide

N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 177211439) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID177211439
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC NameN-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCN(C)c1cc(F)cc([N+](=O)[O-])c1CNS(=O)C(C)(C)C
InChIInChI=1S/C13H20FN3O3S/c1-13(2,3)21(20)15-8-10-11(16(4)5)6-9(14)7-12(10)17(18)19/h6-7,15H,8H2,1-5H3
InChIKeyWTAXRUCJCLUCIY-UHFFFAOYSA-N
XLogP2.35
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.35
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

2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline
CID 56998470
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
CID 53399258
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
CID 118045788
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
(2-chloro-4-fluoro-6-nitrophenyl)methanamine
CID 171016253
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide (CID 177211439) is N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide is CN(C)c1cc(F)cc([N+](=O)[O-])c1CNS(=O)C(C)(C)C.
What is the InChIKey of N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WTAXRUCJCLUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-13(2,3)21(20)15-8-10-11(16(4)5)6-9(14)7-12(10)17(18)19/h6-7,15H,8H2,1-5H3.
What are the key properties of N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide?
N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 317.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-4-fluoro-6-nitrophenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177211439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).