2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C16H16F3NO3S2 — CID 9191025

IUPAC2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N(Cc1cccs1)C[C@@H]1CCCO1
InChIInChI=1S/C16H16F3NO3S2/c17-13-5-6-14(16(19)15(13)18)25(21,22)20(9-11-3-1-7-23-11)10-12-4-2-8-24-12/h2,4-6,8,11H,1,3,7,9-10H2/t11-/m0/s1
InChIKeyNTACFIAFTKKFRG-NSHDSACASA-N
MW391.44 g/mol
LogP3.54
Rot. Bonds6

About 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 9191025) has the molecular formula C16H16F3NO3S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID9191025
Molecular FormulaC16H16F3NO3S2
Molecular Weight391.44 g/mol
Exact Mass391.05
IUPAC Name2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N(Cc1cccs1)C[C@@H]1CCCO1
InChIInChI=1S/C16H16F3NO3S2/c17-13-5-6-14(16(19)15(13)18)25(21,22)20(9-11-3-1-7-23-11)10-12-4-2-8-24-12/h2,4-6,8,11H,1,3,7,9-10H2/t11-/m0/s1
InChIKeyNTACFIAFTKKFRG-NSHDSACASA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzene-1,4-disulfonic acid 1-cyclopentylamide 4-[(tetrahydro-furan-2-ylmethyl)-thiophen-2-ylmethyl-amide]
CID 648468
2-(4-Fluorobenzenesulfonamido)-N-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)acetamide
CID 3207057
4-(Piperidine-1-sulfonyl)-N-(tetrahydro-furan-2-ylmethyl)-N-thiophen-2-ylmethyl-benzenesulfonamide
CID 647891
4-fluoro-N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4290332
1-N-cyclohexyl-1-N-methyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189877
4-cyano-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 17408544
4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 17412522
2-chloro-4-fluoro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 42947045
2,6-difluoro-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 49676631
N-(tetrahydro-2H-pyran-4-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 76147246
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7937701
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7937703

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 9191025) is 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccc(F)c(F)c1F)N(Cc1cccs1)C[C@@H]1CCCO1.
What is the InChIKey of 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is NTACFIAFTKKFRG-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F3NO3S2/c17-13-5-6-14(16(19)15(13)18)25(21,22)20(9-11-3-1-7-23-11)10-12-4-2-8-24-12/h2,4-6,8,11H,1,3,7,9-10H2/t11-/m0/s1.
What are the key properties of 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 391.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 9191025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).