ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate

C23H30FNO4S — CID 4174702

IUPACethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30FNO4S/c1-5-29-22(26)7-6-16-25(17-18-8-12-20(24)13-9-18)30(27,28)21-14-10-19(11-15-21)23(2,3)4/h8-15H,5-7,16-17H2,1-4H3
InChIKeyKTJFLXQWZDLYIA-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.66
Rot. Bonds9

About ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate

ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate (PubChem CID 4174702) has the molecular formula C23H30FNO4S and a molecular weight of 435.56 g/mol. Its IUPAC name is ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate
PubChem CID4174702
Molecular FormulaC23H30FNO4S
Molecular Weight435.56 g/mol
Exact Mass435.19
IUPAC Nameethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30FNO4S/c1-5-29-22(26)7-6-16-25(17-18-8-12-20(24)13-9-18)30(27,28)21-14-10-19(11-15-21)23(2,3)4/h8-15H,5-7,16-17H2,1-4H3
InChIKeyKTJFLXQWZDLYIA-UHFFFAOYSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.66
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-[(4-fluorophenyl)methyl]amino]butanoate?
The IUPAC name of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate (CID 4174702) is ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate is CCOC(=O)CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate?
The InChIKey is KTJFLXQWZDLYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4S/c1-5-29-22(26)7-6-16-25(17-18-8-12-20(24)13-9-18)30(27,28)21-14-10-19(11-15-21)23(2,3)4/h8-15H,5-7,16-17H2,1-4H3.
What are the key properties of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate?
ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate has a molecular weight of 435.56 g/mol, XLogP of 4.66, 9 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-[(4-fluorophenyl)methyl]amino]butanoate is sourced from PubChem (CID 4174702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).