N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide

C18H14F5NO3S — CID 165077621

IUPACN-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide
SMILESCC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C18H14F5NO3S/c1-9(25)10-2-3-11(13(19)6-10)8-24(12-4-5-12)28(26,27)15-7-14(20)16(21)18(23)17(15)22/h2-3,6-7,12H,4-5,8H2,1H3
InChIKeySHHSIPZMAXKAED-UHFFFAOYSA-N
MW419.37 g/mol
LogP3.94
Rot. Bonds6

About N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide

N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide (PubChem CID 165077621) has the molecular formula C18H14F5NO3S and a molecular weight of 419.37 g/mol. Its IUPAC name is N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide
PubChem CID165077621
Molecular FormulaC18H14F5NO3S
Molecular Weight419.37 g/mol
Exact Mass419.06
IUPAC NameN-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide
SMILESCC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C18H14F5NO3S/c1-9(25)10-2-3-11(13(19)6-10)8-24(12-4-5-12)28(26,27)15-7-14(20)16(21)18(23)17(15)22/h2-3,6-7,12H,4-5,8H2,1H3
InChIKeySHHSIPZMAXKAED-UHFFFAOYSA-N
XLogP3.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide?
The IUPAC name of N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide (CID 165077621) is N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide.
What is the SMILES notation for N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide?
The canonical SMILES for N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide is CC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)c(F)c1.
What is the InChIKey of N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide?
The InChIKey is SHHSIPZMAXKAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO3S/c1-9(25)10-2-3-11(13(19)6-10)8-24(12-4-5-12)28(26,27)15-7-14(20)16(21)18(23)17(15)22/h2-3,6-7,12H,4-5,8H2,1H3.
What are the key properties of N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide?
N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide has a molecular weight of 419.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetyl-2-fluorophenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 165077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).