ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

C23H20Cl2N2O6S — CID 46371274

IUPACethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20Cl2N2O6S/c1-2-33-23(28)17-11-9-16(10-12-17)14-26(15-20-21(24)7-4-8-22(20)25)34(31,32)19-6-3-5-18(13-19)27(29)30/h3-13H,2,14-15H2,1H3
InChIKeyTYRCKDWQFXKUBH-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.47
Rot. Bonds9

About ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 46371274) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID46371274
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Nameethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20Cl2N2O6S/c1-2-33-23(28)17-11-9-16(10-12-17)14-26(15-20-21(24)7-4-8-22(20)25)34(31,32)19-6-3-5-18(13-19)27(29)30/h3-13H,2,14-15H2,1H3
InChIKeyTYRCKDWQFXKUBH-UHFFFAOYSA-N
XLogP5.47
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
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

ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 126479524
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
CID 4053733
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091964
ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate
CID 15997906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 46371274) is ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is TYRCKDWQFXKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c1-2-33-23(28)17-11-9-16(10-12-17)14-26(15-20-21(24)7-4-8-22(20)25)34(31,32)19-6-3-5-18(13-19)27(29)30/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 523.39 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 46371274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).