2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate

C17H15N2O5S- — CID 7335676

IUPAC2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1cc(C)c(NC(=O)CSc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-10-7-11(2)16(13(8-10)19(23)24)18-15(20)9-25-14-6-4-3-5-12(14)17(21)22/h3-8H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChIKeyMWBTYZULVDAKEZ-UHFFFAOYSA-M
MW359.38 g/mol
LogP2.31
Rot. Bonds6

About 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate

2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7335676) has the molecular formula C17H15N2O5S- and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7335676
Molecular FormulaC17H15N2O5S-
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1cc(C)c(NC(=O)CSc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5S/c1-10-7-11(2)16(13(8-10)19(23)24)18-15(20)9-25-14-6-4-3-5-12(14)17(21)22/h3-8H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChIKeyMWBTYZULVDAKEZ-UHFFFAOYSA-M
XLogP2.31
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
CID 92644652
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
CID 92645307
2-(2-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 126187085
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7301278
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 4526009
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-[(5-nitro-6-phenyl-2-pyridinyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 133407596
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 7335677
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42969968

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate (CID 7335676) is 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate is Cc1cc(C)c(NC(=O)CSc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is MWBTYZULVDAKEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O5S/c1-10-7-11(2)16(13(8-10)19(23)24)18-15(20)9-25-14-6-4-3-5-12(14)17(21)22/h3-8H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1.
What are the key properties of 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate?
2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 359.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7335676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).