2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate

C16H10F3N2O5S- — CID 3592651

IUPAC2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESO=C([O-])CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11F3N2O5S/c17-16(18,19)10-3-1-2-4-11(10)20-15(24)9-5-6-13(27-8-14(22)23)12(7-9)21(25)26/h1-7H,8H2,(H,20,24)(H,22,23)/p-1
InChIKeyMHWVYXODROSRKD-UHFFFAOYSA-M
MW399.33 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate

2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate (PubChem CID 3592651) has the molecular formula C16H10F3N2O5S- and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate
PubChem CID3592651
Molecular FormulaC16H10F3N2O5S-
Molecular Weight399.33 g/mol
Exact Mass399.03
IUPAC Name2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESO=C([O-])CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11F3N2O5S/c17-16(18,19)10-3-1-2-4-11(10)20-15(24)9-5-6-13(27-8-14(22)23)12(7-9)21(25)26/h1-7H,8H2,(H,20,24)(H,22,23)/p-1
InChIKeyMHWVYXODROSRKD-UHFFFAOYSA-M
XLogP2.71
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 3371330
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16962409
4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 46371194
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
CID 2818597
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate?
The IUPAC name of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate (CID 3592651) is 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate.
What is the SMILES notation for 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate?
The canonical SMILES for 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate is O=C([O-])CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate?
The InChIKey is MHWVYXODROSRKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F3N2O5S/c17-16(18,19)10-3-1-2-4-11(10)20-15(24)9-5-6-13(27-8-14(22)23)12(7-9)21(25)26/h1-7H,8H2,(H,20,24)(H,22,23)/p-1.
What are the key properties of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate?
2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate has a molecular weight of 399.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate is sourced from PubChem (CID 3592651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).