4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide

C15H13N3O4S — CID 26913557

IUPAC4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,20)(H,17,19)
InChIKeyOJWJDHUEZTXTSP-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.42
Rot. Bonds6

About 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide (PubChem CID 26913557) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
PubChem CID26913557
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,20)(H,17,19)
InChIKeyOJWJDHUEZTXTSP-UHFFFAOYSA-N
XLogP2.42
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.42
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

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
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-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide (CID 26913557) is 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide?
The InChIKey is OJWJDHUEZTXTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c16-15(20)10-6-7-13(12(8-10)18(21)22)23-9-14(19)17-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,20)(H,17,19).
What are the key properties of 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide?
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide has a molecular weight of 331.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26913557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).