methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate

C21H25ClF3NO4S2 — CID 67579355

IUPACmethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H25ClF3NO4S2/c1-30-20(27)7-4-5-16-10-13-19(31-16)18(6-2-3-14-21(23,24)25)26-32(28,29)17-11-8-15(22)9-12-17/h8-13,18,26H,2-7,14H2,1H3
InChIKeyGCJHXBMCRFIQRN-UHFFFAOYSA-N
MW512.02 g/mol
LogP6.04
Rot. Bonds12

About methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate

methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate (PubChem CID 67579355) has the molecular formula C21H25ClF3NO4S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate
PubChem CID67579355
Molecular FormulaC21H25ClF3NO4S2
Molecular Weight512.02 g/mol
Exact Mass511.09
IUPAC Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H25ClF3NO4S2/c1-30-20(27)7-4-5-16-10-13-19(31-16)18(6-2-3-14-21(23,24)25)26-32(28,29)17-11-8-15(22)9-12-17/h8-13,18,26H,2-7,14H2,1H3
InChIKeyGCJHXBMCRFIQRN-UHFFFAOYSA-N
XLogP6.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate 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 methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate (CID 67579355) is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(CCCCC(F)(F)F)NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate?
The InChIKey is GCJHXBMCRFIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3NO4S2/c1-30-20(27)7-4-5-16-10-13-19(31-16)18(6-2-3-14-21(23,24)25)26-32(28,29)17-11-8-15(22)9-12-17/h8-13,18,26H,2-7,14H2,1H3.
What are the key properties of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate?
methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate has a molecular weight of 512.02 g/mol, XLogP of 6.04, 12 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]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate is sourced from PubChem (CID 67579355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).