Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate

C18H29FN2O4S — CID 70123386

IUPACethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(F)cc1)C(C)N(C(C)C)C(C)C
InChIInChI=1S/C18H29FN2O4S/c1-7-25-18(22)17(14(6)21(12(2)3)13(4)5)20-26(23,24)16-10-8-15(19)9-11-16/h8-14,17,20H,7H2,1-6H3
InChIKeyUQXZIRRRZVJWDE-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.54
Rot. Bonds9

About Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate

Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate (PubChem CID 70123386) has the molecular formula C18H29FN2O4S and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound NameEthyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate
PubChem CID70123386
Molecular FormulaC18H29FN2O4S
Molecular Weight388.51 g/mol
Exact Mass388.18
IUPAC Nameethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(F)cc1)C(C)N(C(C)C)C(C)C
InChIInChI=1S/C18H29FN2O4S/c1-7-25-18(22)17(14(6)21(12(2)3)13(4)5)20-26(23,24)16-10-8-15(19)9-11-16/h8-14,17,20H,7H2,1-6H3
InChIKeyUQXZIRRRZVJWDE-UHFFFAOYSA-N
XLogP2.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate?
The IUPAC name of Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate (CID 70123386) is ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate is CCOC(=O)C(NS(=O)(=O)c1ccc(F)cc1)C(C)N(C(C)C)C(C)C.
What is the InChIKey of Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate?
The InChIKey is UQXZIRRRZVJWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O4S/c1-7-25-18(22)17(14(6)21(12(2)3)13(4)5)20-26(23,24)16-10-8-15(19)9-11-16/h8-14,17,20H,7H2,1-6H3.
What are the key properties of Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate?
Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate has a molecular weight of 388.51 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[di(propan-2-yl)amino]-2-[(4-fluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 70123386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).