methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate

C20H23ClF3NO4S2 — CID 67579390

IUPACmethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H23ClF3NO4S2/c1-29-19(26)6-2-4-15-9-12-18(30-15)17(5-3-13-20(22,23)24)25-31(27,28)16-10-7-14(21)8-11-16/h7-12,17,25H,2-6,13H2,1H3
InChIKeyNBNSYNDRHUVMDC-UHFFFAOYSA-N
MW497.99 g/mol
LogP5.65
Rot. Bonds11

About methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate

methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate (PubChem CID 67579390) has the molecular formula C20H23ClF3NO4S2 and a molecular weight of 497.99 g/mol. Its IUPAC name is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate
PubChem CID67579390
Molecular FormulaC20H23ClF3NO4S2
Molecular Weight497.99 g/mol
Exact Mass497.07
IUPAC Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H23ClF3NO4S2/c1-29-19(26)6-2-4-15-9-12-18(30-15)17(5-3-13-20(22,23)24)25-31(27,28)16-10-7-14(21)8-11-16/h7-12,17,25H,2-6,13H2,1H3
InChIKeyNBNSYNDRHUVMDC-UHFFFAOYSA-N
XLogP5.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate (CID 67579390) is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(CCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate?
The InChIKey is NBNSYNDRHUVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO4S2/c1-29-19(26)6-2-4-15-9-12-18(30-15)17(5-3-13-20(22,23)24)25-31(27,28)16-10-7-14(21)8-11-16/h7-12,17,25H,2-6,13H2,1H3.
What are the key properties of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate?
methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate has a molecular weight of 497.99 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate is sourced from PubChem (CID 67579390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).