2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide

C13H17F3N2O3S — CID 170993675

IUPAC2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3S/c1-8(17-22(21)12(2,3)4)9-5-10(13(14,15)16)7-11(6-9)18(19)20/h5-8,17H,1-4H3
InChIKeyYPIPLTBLZPRYGH-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.73
Rot. Bonds4

About 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide

2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide (PubChem CID 170993675) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
PubChem CID170993675
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3S/c1-8(17-22(21)12(2,3)4)9-5-10(13(14,15)16)7-11(6-9)18(19)20/h5-8,17H,1-4H3
InChIKeyYPIPLTBLZPRYGH-UHFFFAOYSA-N
XLogP3.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 160584116
3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one
CID 175266216
6-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365720
N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 163365575
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 163731077
N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831023
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
(R)-2-methyl-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]propane-2-sulfinamide
CID 121397426
tert-butyl 2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162513095
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
CID 170171216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide (CID 170993675) is 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
The InChIKey is YPIPLTBLZPRYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-8(17-22(21)12(2,3)4)9-5-10(13(14,15)16)7-11(6-9)18(19)20/h5-8,17H,1-4H3.
What are the key properties of 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide?
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide has a molecular weight of 338.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 170993675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).