[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate

C16H15N3O8S2 — CID 2532976

IUPAC[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1cccs1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O8S2/c20-13(18-16(22)11-3-1-4-12(9-11)19(23)24)10-27-14(21)6-7-17-29(25,26)15-5-2-8-28-15/h1-5,8-9,17H,6-7,10H2,(H,18,20,22)
InChIKeyGAQMTOLXHBOKNN-UHFFFAOYSA-N
MW441.44 g/mol
LogP0.82
Rot. Bonds9

About [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate

[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 2532976) has the molecular formula C16H15N3O8S2 and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID2532976
Molecular FormulaC16H15N3O8S2
Molecular Weight441.44 g/mol
Exact Mass441.03
IUPAC Name[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1cccs1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O8S2/c20-13(18-16(22)11-3-1-4-12(9-11)19(23)24)10-27-14(21)6-7-17-29(25,26)15-5-2-8-28-15/h1-5,8-9,17H,6-7,10H2,(H,18,20,22)
InChIKeyGAQMTOLXHBOKNN-UHFFFAOYSA-N
XLogP0.82
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836920
3-(thiophen-2-ylsulfonylamino)propanoate
CID 3420084
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55356370
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 30197174
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 46458891
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836966
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
2-(3-methylphenoxy)ethyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320518
(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4309951

Frequently Asked Questions

What is the IUPAC name of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate (CID 2532976) is [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate is O=C(COC(=O)CCNS(=O)(=O)c1cccs1)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is GAQMTOLXHBOKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8S2/c20-13(18-16(22)11-3-1-4-12(9-11)19(23)24)10-27-14(21)6-7-17-29(25,26)15-5-2-8-28-15/h1-5,8-9,17H,6-7,10H2,(H,18,20,22).
What are the key properties of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate?
[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 441.44 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 2532976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).