3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide

C21H17N3O5S — CID 2487088

IUPAC3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5S/c22-21(26)14-9-10-19(18(11-14)24(27)28)30-13-20(25)23-15-5-4-8-17(12-15)29-16-6-2-1-3-7-16/h1-12H,13H2,(H2,22,26)(H,23,25)
InChIKeyKFSAYMLPVUVJNY-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.22
Rot. Bonds8

About 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide

3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide (PubChem CID 2487088) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound Name3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
PubChem CID2487088
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5S/c22-21(26)14-9-10-19(18(11-14)24(27)28)30-13-20(25)23-15-5-4-8-17(12-15)29-16-6-2-1-3-7-16/h1-12H,13H2,(H2,22,26)(H,23,25)
InChIKeyKFSAYMLPVUVJNY-UHFFFAOYSA-N
XLogP4.22
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.22
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

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
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-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
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 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide?
The IUPAC name of 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide (CID 2487088) is 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide.
What is the SMILES notation for 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide?
The canonical SMILES for 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide is NC(=O)c1ccc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide?
The InChIKey is KFSAYMLPVUVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c22-21(26)14-9-10-19(18(11-14)24(27)28)30-13-20(25)23-15-5-4-8-17(12-15)29-16-6-2-1-3-7-16/h1-12H,13H2,(H2,22,26)(H,23,25).
What are the key properties of 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide?
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide has a molecular weight of 423.45 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 2487088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).