Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate

C28H33NO4S — CID 3582654

IUPACethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)C1=CC=C(C=C1)CN(CC2=CC=CC=C2C)S(=O)(=O)C3=CC=C(C=C3)C(C)(C)C
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
MW479.60 g/mol
LogP6.30
Rot. Bonds10

About Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate

Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate (PubChem CID 3582654) has the molecular formula C28H33NO4S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound NameEthyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate
PubChem CID3582654
Molecular FormulaC28H33NO4S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Nameethyl 4-[[(4-tert-butylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)C1=CC=C(C=C1)CN(CC2=CC=CC=C2C)S(=O)(=O)C3=CC=C(C=C3)C(C)(C)C
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
XLogP6.30
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity737

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate?
The IUPAC name of Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}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-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate?
The canonical SMILES for Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate is CCOC(=O)C1=CC=C(C=C1)CN(CC2=CC=CC=C2C)S(=O)(=O)C3=CC=C(C=C3)C(C)(C)C.
What is the InChIKey of Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}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-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate?
Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate has a molecular weight of 479.60 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate is sourced from PubChem (CID 3582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).