4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C16H13F2N3O5S — CID 16796890

IUPAC4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F2N3O5S/c17-16(18)26-11-4-2-10(3-5-11)20-14(22)8-27-13-6-1-9(15(19)23)7-12(13)21(24)25/h1-7,16H,8H2,(H2,19,23)(H,20,22)
InChIKeyYMKCUBCRDASYEJ-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.03
Rot. Bonds8

About 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 16796890) has the molecular formula C16H13F2N3O5S and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID16796890
Molecular FormulaC16H13F2N3O5S
Molecular Weight397.36 g/mol
Exact Mass397.05
IUPAC Name4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F2N3O5S/c17-16(18)26-11-4-2-10(3-5-11)20-14(22)8-27-13-6-1-9(15(19)23)7-12(13)21(24)25/h1-7,16H,8H2,(H2,19,23)(H,20,22)
InChIKeyYMKCUBCRDASYEJ-UHFFFAOYSA-N
XLogP3.03
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 16796890) is 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is YMKCUBCRDASYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O5S/c17-16(18)26-11-4-2-10(3-5-11)20-14(22)8-27-13-6-1-9(15(19)23)7-12(13)21(24)25/h1-7,16H,8H2,(H2,19,23)(H,20,22).
What are the key properties of 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 397.36 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 16796890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).