N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide

C21H17N3O4S — CID 18905322

IUPACN-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1ccccc1
InChIInChI=1S/C21H17N3O4S/c25-20(22-16-5-2-1-3-6-16)14-29-19-8-4-7-17(13-19)23-21(26)15-9-11-18(12-10-15)24(27)28/h1-13H,14H2,(H,22,25)(H,23,26)
InChIKeyITFNFUJDLJOHDF-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.58
Rot. Bonds7

About N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide

N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905322) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905322
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1ccccc1
InChIInChI=1S/C21H17N3O4S/c25-20(22-16-5-2-1-3-6-16)14-29-19-8-4-7-17(13-19)23-21(26)15-9-11-18(12-10-15)24(27)28/h1-13H,14H2,(H,22,25)(H,23,26)
InChIKeyITFNFUJDLJOHDF-UHFFFAOYSA-N
XLogP4.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.58
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-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 19318403
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905384
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895925
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide (CID 18905322) is N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1ccccc1.
What is the InChIKey of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is ITFNFUJDLJOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-20(22-16-5-2-1-3-6-16)14-29-19-8-4-7-17(13-19)23-21(26)15-9-11-18(12-10-15)24(27)28/h1-13H,14H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 407.45 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).