[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate

C21H21N3O6S — CID 33049660

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CC1
InChIInChI=1S/C21H21N3O6S/c1-13-6-9-15(24(28)29)10-17(13)23-19(25)11-30-21(27)16-4-2-3-5-18(16)31-12-20(26)22-14-7-8-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyTZLPYQBAMOLGLY-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.07
Rot. Bonds9

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 33049660) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID33049660
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CC1
InChIInChI=1S/C21H21N3O6S/c1-13-6-9-15(24(28)29)10-17(13)23-19(25)11-30-21(27)16-4-2-3-5-18(16)31-12-20(26)22-14-7-8-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyTZLPYQBAMOLGLY-UHFFFAOYSA-N
XLogP3.07
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.07
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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
2-(2-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 126187085
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066025

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate (CID 33049660) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CC1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is TZLPYQBAMOLGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-13-6-9-15(24(28)29)10-17(13)23-19(25)11-30-21(27)16-4-2-3-5-18(16)31-12-20(26)22-14-7-8-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 33049660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).