2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid

C16H11F3N2O5S — CID 3592652

IUPAC2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid
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)
InChIKeyMHWVYXODROSRKD-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.04
Rot. Bonds6

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

2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid (PubChem CID 3592652) has the molecular formula C16H11F3N2O5S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid
PubChem CID3592652
Molecular FormulaC16H11F3N2O5S
Molecular Weight400.33 g/mol
Exact Mass400.03
IUPAC Name2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid
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)
InChIKeyMHWVYXODROSRKD-UHFFFAOYSA-N
XLogP4.04
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1321687
4-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2533210
2-[(3-Nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
CID 2564867
4-[2-(3,4-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573087
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-phenylacetamide
CID 564515
2-[(4-Carbamoyl-2-nitrophenyl)sulfanyl]acetic acid
CID 699454
N-(tert-butyl)-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475015
4-[2-(4-Fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573092
2-[[4-(2-Aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
CID 150461793
3-[[4-(2-Aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
CID 152579728

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid (CID 3592652) is 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid 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]sulfanylacetic acid?
The InChIKey is MHWVYXODROSRKD-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid?
2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid has a molecular weight of 400.33 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 3592652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).