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

C17H14N4O5S — CID 55800242

IUPAC4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESN#CCOc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5S/c18-6-7-26-13-3-1-2-12(9-13)20-16(22)10-27-15-5-4-11(17(19)23)8-14(15)21(24)25/h1-5,8-9H,7,10H2,(H2,19,23)(H,20,22)
InChIKeyBVQBKUGNNIYLDM-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.33
Rot. Bonds8

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

4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 55800242) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID55800242
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESN#CCOc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5S/c18-6-7-26-13-3-1-2-12(9-13)20-16(22)10-27-15-5-4-11(17(19)23)8-14(15)21(24)25/h1-5,8-9H,7,10H2,(H2,19,23)(H,20,22)
InChIKeyBVQBKUGNNIYLDM-UHFFFAOYSA-N
XLogP2.33
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide
CID 32838680
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55587481
N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
CID 31515987
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 55800242) is 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is N#CCOc1cccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is BVQBKUGNNIYLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c18-6-7-26-13-3-1-2-12(9-13)20-16(22)10-27-15-5-4-11(17(19)23)8-14(15)21(24)25/h1-5,8-9H,7,10H2,(H2,19,23)(H,20,22).
What are the key properties of 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 386.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 55800242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).