2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide

C18H20ClF3N2O4S — CID 2404759

IUPAC2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCN(CC(=O)NCc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H20ClF3N2O4S/c1-2-3-8-24(12-17(25)23-11-14-5-4-9-28-14)29(26,27)16-10-13(18(20,21)22)6-7-15(16)19/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,23,25)
InChIKeyPCXYXQWCUPEQNR-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.06
Rot. Bonds9

About 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide

2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2404759) has the molecular formula C18H20ClF3N2O4S and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide
PubChem CID2404759
Molecular FormulaC18H20ClF3N2O4S
Molecular Weight452.88 g/mol
Exact Mass452.08
IUPAC Name2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCN(CC(=O)NCc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H20ClF3N2O4S/c1-2-3-8-24(12-17(25)23-11-14-5-4-9-28-14)29(26,27)16-10-13(18(20,21)22)6-7-15(16)19/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,23,25)
InChIKeyPCXYXQWCUPEQNR-UHFFFAOYSA-N
XLogP4.06
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide (CID 2404759) is 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide is CCCCN(CC(=O)NCc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PCXYXQWCUPEQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O4S/c1-2-3-8-24(12-17(25)23-11-14-5-4-9-28-14)29(26,27)16-10-13(18(20,21)22)6-7-15(16)19/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,23,25).
What are the key properties of 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide?
2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 452.88 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2404759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).