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

C27H30ClNO4S — CID 5095935

IUPACethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H30ClNO4S/c1-5-33-26(30)18-20-10-14-23(15-11-20)29(19-21-8-6-7-9-25(21)28)34(31,32)24-16-12-22(13-17-24)27(2,3)4/h6-17H,5,18-19H2,1-4H3
InChIKeyAOELGAJLARDPCF-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.14
Rot. Bonds8

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

ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate (PubChem CID 5095935) 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-[(2-chlorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate
PubChem CID5095935
Molecular FormulaC27H30ClNO4S
Molecular Weight500.06 g/mol
Exact Mass499.16
IUPAC Nameethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H30ClNO4S/c1-5-33-26(30)18-20-10-14-23(15-11-20)29(19-21-8-6-7-9-25(21)28)34(31,32)24-16-12-22(13-17-24)27(2,3)4/h6-17H,5,18-19H2,1-4H3
InChIKeyAOELGAJLARDPCF-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate (CID 5095935) is ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is AOELGAJLARDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4S/c1-5-33-26(30)18-20-10-14-23(15-11-20)29(19-21-8-6-7-9-25(21)28)34(31,32)24-16-12-22(13-17-24)27(2,3)4/h6-17H,5,18-19H2,1-4H3.
What are the key properties of ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]phenyl]acetate?
ethyl 2-[4-[(4-tert-butylphenyl)sulfonyl-[(2-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-[(2-chlorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 5095935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).