ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate

C22H25N3O6S — CID 4006501

IUPACethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate
SMILESCCCC(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-7-19(21(27)23-16-12-10-15(11-13-16)22(28)31-4-2)32-14-20(26)24-17-8-5-6-9-18(17)25(29)30/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyMDKLQCKAELQDOX-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.25
Rot. Bonds11

About ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate

ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate (PubChem CID 4006501) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate
PubChem CID4006501
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Nameethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate
SMILESCCCC(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-7-19(21(27)23-16-12-10-15(11-13-16)22(28)31-4-2)32-14-20(26)24-17-8-5-6-9-18(17)25(29)30/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyMDKLQCKAELQDOX-UHFFFAOYSA-N
XLogP4.25
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.25
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

N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide
CID 3304381
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate (CID 4006501) is ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate is CCCC(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate?
The InChIKey is MDKLQCKAELQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-7-19(21(27)23-16-12-10-15(11-13-16)22(28)31-4-2)32-14-20(26)24-17-8-5-6-9-18(17)25(29)30/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate?
ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate has a molecular weight of 459.52 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate is sourced from PubChem (CID 4006501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).