N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide

C14H17F3N2O4S — CID 135094558

IUPACN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide
SMILESCN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H17F3N2O4S/c1-19(2)24(21,22)7-8-5-23-6-13(8)18-14(20)9-3-11(16)12(17)4-10(9)15/h3-4,8,13H,5-7H2,1-2H3,(H,18,20)/t8-,13-/m0/s1
InChIKeyMQVCOXCFXPZFFC-SDBXPKJASA-N
MW366.36 g/mol
LogP0.74
Rot. Bonds5

About N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide

N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide (PubChem CID 135094558) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide
PubChem CID135094558
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC NameN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide
SMILESCN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H17F3N2O4S/c1-19(2)24(21,22)7-8-5-23-6-13(8)18-14(20)9-3-11(16)12(17)4-10(9)15/h3-4,8,13H,5-7H2,1-2H3,(H,18,20)/t8-,13-/m0/s1
InChIKeyMQVCOXCFXPZFFC-SDBXPKJASA-N
XLogP0.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide?
The IUPAC name of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide (CID 135094558) is N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide.
What is the SMILES notation for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide?
The canonical SMILES for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide is CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide?
The InChIKey is MQVCOXCFXPZFFC-SDBXPKJASA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-19(2)24(21,22)7-8-5-23-6-13(8)18-14(20)9-3-11(16)12(17)4-10(9)15/h3-4,8,13H,5-7H2,1-2H3,(H,18,20)/t8-,13-/m0/s1.
What are the key properties of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide?
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide has a molecular weight of 366.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide is sourced from PubChem (CID 135094558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).