2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide

C12H15F3N2O2S — CID 129379078

IUPAC2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@H]1CCNC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O2S/c13-9-1-2-10(12(15)11(9)14)20(18,19)17-6-4-8-3-5-16-7-8/h1-2,8,16-17H,3-7H2/t8-/m1/s1
InChIKeyGIIAFROEKGUPRU-MRVPVSSYSA-N
MW308.33 g/mol
LogP1.38
Rot. Bonds5

About 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide

2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide (PubChem CID 129379078) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
PubChem CID129379078
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@H]1CCNC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O2S/c13-9-1-2-10(12(15)11(9)14)20(18,19)17-6-4-8-3-5-16-7-8/h1-2,8,16-17H,3-7H2/t8-/m1/s1
InChIKeyGIIAFROEKGUPRU-MRVPVSSYSA-N
XLogP1.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977027
2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98572226
2-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977191
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624523
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
2,4-dichloro-3-fluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 103088990
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
2,3,4-trifluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55068837
3,4-difluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895192
3-fluoro-4-(methanesulfonamido)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977160

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide (CID 129379078) is 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide is O=S(=O)(NCC[C@H]1CCNC1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is GIIAFROEKGUPRU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-9-1-2-10(12(15)11(9)14)20(18,19)17-6-4-8-3-5-16-7-8/h1-2,8,16-17H,3-7H2/t8-/m1/s1.
What are the key properties of 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 308.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 129379078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).