N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

C19H18F5N3O3S — CID 42630992

IUPACN-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESCCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F5N3O3S/c1-3-26(4-2)31-27(12-8-10-13(11-9-12)30-19(22,23)24)18(29)25-17(28)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,25,28,29)
InChIKeyIDZOZWFKBKXENY-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.12
Rot. Bonds7

About N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 42630992) has the molecular formula C19H18F5N3O3S and a molecular weight of 463.43 g/mol. Its IUPAC name is N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID42630992
Molecular FormulaC19H18F5N3O3S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC NameN-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESCCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F5N3O3S/c1-3-26(4-2)31-27(12-8-10-13(11-9-12)30-19(22,23)24)18(29)25-17(28)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,25,28,29)
InChIKeyIDZOZWFKBKXENY-UHFFFAOYSA-N
XLogP5.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (CID 42630992) is N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is CCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is IDZOZWFKBKXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O3S/c1-3-26(4-2)31-27(12-8-10-13(11-9-12)30-19(22,23)24)18(29)25-17(28)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,25,28,29).
What are the key properties of N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 463.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42630992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).