ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate

C27H30ClNO4S — CID 20967366

IUPACethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H30ClNO4S/c1-5-33-26(30)18-20-8-14-24(15-9-20)29(19-21-6-12-23(28)13-7-21)34(31,32)25-16-10-22(11-17-25)27(2,3)4/h6-17H,5,18-19H2,1-4H3
InChIKeyIENDCFZQYAECTG-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.14
Rot. Bonds8

About ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate

ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate (PubChem CID 20967366) has the molecular formula C27H30ClNO4S and a molecular weight of 500.06 g/mol. Its IUPAC name is ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate
PubChem CID20967366
Molecular FormulaC27H30ClNO4S
Molecular Weight500.06 g/mol
Exact Mass499.16
IUPAC Nameethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H30ClNO4S/c1-5-33-26(30)18-20-8-14-24(15-9-20)29(19-21-6-12-23(28)13-7-21)34(31,32)25-16-10-22(11-17-25)27(2,3)4/h6-17H,5,18-19H2,1-4H3
InChIKeyIENDCFZQYAECTG-UHFFFAOYSA-N
XLogP6.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate (CID 20967366) is ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is IENDCFZQYAECTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4S/c1-5-33-26(30)18-20-8-14-24(15-9-20)29(19-21-6-12-23(28)13-7-21)34(31,32)25-16-10-22(11-17-25)27(2,3)4/h6-17H,5,18-19H2,1-4H3.
What are the key properties of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate?
ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate has a molecular weight of 500.06 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 20967366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).