N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

C20H21F3N2O4S — CID 25331472

IUPACN-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C20H21F3N2O4S/c1-13(18-6-3-11-29-18)24-19(26)14-7-9-17(10-8-14)30(27,28)25-16-5-2-4-15(12-16)20(21,22)23/h2,4-5,7-10,12-13,18,25H,3,6,11H2,1H3,(H,24,26)/t13-,18-/m0/s1
InChIKeyVLWSNLHDWWXUCK-UGSOOPFHSA-N
MW442.46 g/mol
LogP3.80
Rot. Bonds6

About N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide

N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (PubChem CID 25331472) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
PubChem CID25331472
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC NameN-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C20H21F3N2O4S/c1-13(18-6-3-11-29-18)24-19(26)14-7-9-17(10-8-14)30(27,28)25-16-5-2-4-15(12-16)20(21,22)23/h2,4-5,7-10,12-13,18,25H,3,6,11H2,1H3,(H,24,26)/t13-,18-/m0/s1
InChIKeyVLWSNLHDWWXUCK-UGSOOPFHSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 73389570
CID 73389570
CID 118396948
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CID 118396961
CID 118396961
CID 1097769
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CID 2715517
CID 2715517
CID 2946719
CID 2946719
CID 2963194
CID 2963194
CID 2977876
CID 2977876
CID 3158263
CID 3158263
CID 3193337
CID 3193337
CID 4255564
CID 4255564
CID 16189601
CID 16189601

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The IUPAC name of N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide (CID 25331472) is N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The canonical SMILES for N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCCO1.
What is the InChIKey of N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
The InChIKey is VLWSNLHDWWXUCK-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-13(18-6-3-11-29-18)24-19(26)14-7-9-17(10-8-14)30(27,28)25-16-5-2-4-15(12-16)20(21,22)23/h2,4-5,7-10,12-13,18,25H,3,6,11H2,1H3,(H,24,26)/t13-,18-/m0/s1.
What are the key properties of N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide?
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide has a molecular weight of 442.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 25331472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).