methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate

C22H27ClF3NO4S2 — CID 67579817

IUPACmethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H27ClF3NO4S2/c1-31-21(28)8-5-6-17-11-14-20(32-17)19(7-3-2-4-15-22(24,25)26)27-33(29,30)18-12-9-16(23)10-13-18/h9-14,19,27H,2-8,15H2,1H3
InChIKeyQJGFELGQIYBGLR-UHFFFAOYSA-N
MW526.04 g/mol
LogP6.43
Rot. Bonds13

About methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate

methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate (PubChem CID 67579817) has the molecular formula C22H27ClF3NO4S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate
PubChem CID67579817
Molecular FormulaC22H27ClF3NO4S2
Molecular Weight526.04 g/mol
Exact Mass525.10
IUPAC Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H27ClF3NO4S2/c1-31-21(28)8-5-6-17-11-14-20(32-17)19(7-3-2-4-15-22(24,25)26)27-33(29,30)18-12-9-16(23)10-13-18/h9-14,19,27H,2-8,15H2,1H3
InChIKeyQJGFELGQIYBGLR-UHFFFAOYSA-N
XLogP6.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate (CID 67579817) is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(CCCCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate?
The InChIKey is QJGFELGQIYBGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3NO4S2/c1-31-21(28)8-5-6-17-11-14-20(32-17)19(7-3-2-4-15-22(24,25)26)27-33(29,30)18-12-9-16(23)10-13-18/h9-14,19,27H,2-8,15H2,1H3.
What are the key properties of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate?
methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate has a molecular weight of 526.04 g/mol, XLogP of 6.43, 13 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]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate is sourced from PubChem (CID 67579817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).