N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide

C12H22F3N3O3S — CID 154740482

IUPACN-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1
InChIInChI=1S/C12H22F3N3O3S/c1-9(19)16-5-4-6-18-7-10(12(13,14)15)11(8-18)22(20,21)17(2)3/h10-11H,4-8H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyNXTLSHPIRPXMNT-GHMZBOCLSA-N
MW345.39 g/mol
LogP0.27
Rot. Bonds6

About N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide

N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide (PubChem CID 154740482) has the molecular formula C12H22F3N3O3S and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide
PubChem CID154740482
Molecular FormulaC12H22F3N3O3S
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC NameN-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1
InChIInChI=1S/C12H22F3N3O3S/c1-9(19)16-5-4-6-18-7-10(12(13,14)15)11(8-18)22(20,21)17(2)3/h10-11H,4-8H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyNXTLSHPIRPXMNT-GHMZBOCLSA-N
XLogP0.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 99922163
CID 99922163
CID 138006531
CID 138006531
CID 164633683
CID 164633683
CID 140799704
CID 140799704
CID 140799766
CID 140799766
CID 176637980
CID 176637980
CID 51082889
CID 51082889
CID 62887294
CID 62887294
CID 63090701
CID 63090701
CID 63090702
CID 63090702
CID 63708620
CID 63708620
CID 79859258
CID 79859258

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide (CID 154740482) is N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide is CC(=O)NCCCN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1.
What is the InChIKey of N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide?
The InChIKey is NXTLSHPIRPXMNT-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22F3N3O3S/c1-9(19)16-5-4-6-18-7-10(12(13,14)15)11(8-18)22(20,21)17(2)3/h10-11H,4-8H2,1-3H3,(H,16,19)/t10-,11-/m1/s1.
What are the key properties of N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide?
N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide has a molecular weight of 345.39 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]propyl]acetamide is sourced from PubChem (CID 154740482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).