2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C16H13F3N2O3S — CID 2533156

IUPAC2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)12-3-1-2-11(8-12)9-20-15(22)10-25-14-6-4-13(5-7-14)21(23)24/h1-8H,9-10H2,(H,20,22)
InChIKeyBZDAXRVMSZETHC-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.02
Rot. Bonds6

About 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 2533156) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID2533156
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)12-3-1-2-11(8-12)9-20-15(22)10-25-14-6-4-13(5-7-14)21(23)24/h1-8H,9-10H2,(H,20,22)
InChIKeyBZDAXRVMSZETHC-UHFFFAOYSA-N
XLogP4.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.02
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-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132025
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
CID 84557459
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 582245
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95989737

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 2533156) is 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is BZDAXRVMSZETHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c17-16(18,19)12-3-1-2-11(8-12)9-20-15(22)10-25-14-6-4-13(5-7-14)21(23)24/h1-8H,9-10H2,(H,20,22).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 370.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 2533156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).