N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide

C14H13BrF3NO3S2 — CID 153328399

IUPACN-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(c2ccsc2CBr)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3NO3S2/c1-22-11-4-2-10(3-5-11)9-19(24(20,21)14(16,17)18)12-6-7-23-13(12)8-15/h2-7H,8-9H2,1H3
InChIKeyUTBKVBHYLQTTKM-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.51
Rot. Bonds6

About N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide

N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 153328399) has the molecular formula C14H13BrF3NO3S2 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide
PubChem CID153328399
Molecular FormulaC14H13BrF3NO3S2
Molecular Weight444.29 g/mol
Exact Mass442.95
IUPAC NameN-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(c2ccsc2CBr)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3NO3S2/c1-22-11-4-2-10(3-5-11)9-19(24(20,21)14(16,17)18)12-6-7-23-13(12)8-15/h2-7H,8-9H2,1H3
InChIKeyUTBKVBHYLQTTKM-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide (CID 153328399) is N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide is COc1ccc(CN(c2ccsc2CBr)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is UTBKVBHYLQTTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO3S2/c1-22-11-4-2-10(3-5-11)9-19(24(20,21)14(16,17)18)12-6-7-23-13(12)8-15/h2-7H,8-9H2,1H3.
What are the key properties of N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 444.29 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 153328399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).