[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate

C25H29N3O6S — CID 42969968

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChIInChI=1S/C25H29N3O6S/c1-17-8-7-12-20(28(32)33)24(17)27-22(29)15-34-25(31)19-11-5-6-13-21(19)35-16-23(30)26-14-18-9-3-2-4-10-18/h5-8,11-13,18H,2-4,9-10,14-16H2,1H3,(H,26,30)(H,27,29)
InChIKeyPGPVYVODMFHDQF-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.49
Rot. Bonds10

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42969968) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42969968
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccccc1SCC(=O)NCC1CCCCC1
InChIInChI=1S/C25H29N3O6S/c1-17-8-7-12-20(28(32)33)24(17)27-22(29)15-34-25(31)19-11-5-6-13-21(19)35-16-23(30)26-14-18-9-3-2-4-10-18/h5-8,11-13,18H,2-4,9-10,14-16H2,1H3,(H,26,30)(H,27,29)
InChIKeyPGPVYVODMFHDQF-UHFFFAOYSA-N
XLogP4.49
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.49
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-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-nitrophenyl)methyl]benzamide
CID 52702217
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 7404958
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate (CID 42969968) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccccc1SCC(=O)NCC1CCCCC1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PGPVYVODMFHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-8-7-12-20(28(32)33)24(17)27-22(29)15-34-25(31)19-11-5-6-13-21(19)35-16-23(30)26-14-18-9-3-2-4-10-18/h5-8,11-13,18H,2-4,9-10,14-16H2,1H3,(H,26,30)(H,27,29).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 499.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42969968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).