ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate

C28H33NO4S — CID 3582654

IUPACethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33NO4S/c1-6-33-27(30)23-13-11-22(12-14-23)19-29(20-24-10-8-7-9-21(24)2)34(31,32)26-17-15-25(16-18-26)28(3,4)5/h7-18H,6,19-20H2,1-5H3
InChIKeyQNAZBDJZUQXNMV-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.86
Rot. Bonds8

About ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate

ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate (PubChem CID 3582654) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
PubChem CID3582654
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Nameethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33NO4S/c1-6-33-27(30)23-13-11-22(12-14-23)19-29(20-24-10-8-7-9-21(24)2)34(31,32)26-17-15-25(16-18-26)28(3,4)5/h7-18H,6,19-20H2,1-5H3
InChIKeyQNAZBDJZUQXNMV-UHFFFAOYSA-N
XLogP5.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate (CID 3582654) is ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
The InChIKey is QNAZBDJZUQXNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-6-33-27(30)23-13-11-22(12-14-23)19-29(20-24-10-8-7-9-21(24)2)34(31,32)26-17-15-25(16-18-26)28(3,4)5/h7-18H,6,19-20H2,1-5H3.
What are the key properties of ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate?
ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate has a molecular weight of 479.64 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 3582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).