2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide

C11H20F3N3O3S — CID 146124782

IUPAC2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1
InChIInChI=1S/C11H20F3N3O3S/c1-4-15-10(18)7-17-5-8(11(12,13)14)9(6-17)21(19,20)16(2)3/h8-9H,4-7H2,1-3H3,(H,15,18)/t8-,9-/m1/s1
InChIKeyCWHLTSMQHLMNDY-RKDXNWHRSA-N
MW331.36 g/mol
LogP-0.12
Rot. Bonds5

About 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide

2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide (PubChem CID 146124782) has the molecular formula C11H20F3N3O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide
PubChem CID146124782
Molecular FormulaC11H20F3N3O3S
Molecular Weight331.36 g/mol
Exact Mass331.12
IUPAC Name2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1
InChIInChI=1S/C11H20F3N3O3S/c1-4-15-10(18)7-17-5-8(11(12,13)14)9(6-17)21(19,20)16(2)3/h8-9H,4-7H2,1-3H3,(H,15,18)/t8-,9-/m1/s1
InChIKeyCWHLTSMQHLMNDY-RKDXNWHRSA-N
XLogP-0.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-propylacetamide
CID 138006531
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(1-propan-2-ylsulfonylazetidin-3-yl)amino]ethanone
CID 69836667
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4,4,4-trifluoro-N-methylbutanamide
CID 175988361
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60976405
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78931869
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 116153364
N-(3-amino-2,2-difluoropropyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide;hydrochloride
CID 120408386
N-(3-amino-2,2-difluoropropyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide
CID 120408387
N-(3-amino-2,2-difluoropropyl)-2-[ethylsulfonyl(methyl)amino]acetamide
CID 120409262
(3S,4S)-N-(2-acetamidoethyl)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 132291654
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2,2-difluoro-3-methylcyclopropane-1-carboxamide
CID 136531517
N-[(4,4-difluorocyclohexyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide
CID 136540557

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide (CID 146124782) is 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide is CCNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1.
What is the InChIKey of 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide?
The InChIKey is CWHLTSMQHLMNDY-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H20F3N3O3S/c1-4-15-10(18)7-17-5-8(11(12,13)14)9(6-17)21(19,20)16(2)3/h8-9H,4-7H2,1-3H3,(H,15,18)/t8-,9-/m1/s1.
What are the key properties of 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide?
2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide has a molecular weight of 331.36 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(dimethylsulfamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 146124782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).