3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane

C19H21F2NO4S2 — CID 160717742

IUPAC3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane
SMILESCc1cc(CC(=O)c2cc(F)cc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F.S
InChIInChI=1S/C19H19F2NO4S.H2S/c1-12-6-13(2-3-18(12)21)7-19(23)14-8-15(20)10-17(9-14)27(24,25)22-16-4-5-26-11-16;/h2-3,6,8-10,16,22H,4-5,7,11H2,1H3;1H2/t16-;/m0./s1
InChIKeyRSRUWLIICQZOCP-NTISSMGPSA-N
MW429.51 g/mol
LogP2.88
Rot. Bonds6

About 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane

3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane (PubChem CID 160717742) has the molecular formula C19H21F2NO4S2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane.

Molecular Properties

Compound Name3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane
PubChem CID160717742
Molecular FormulaC19H21F2NO4S2
Molecular Weight429.51 g/mol
Exact Mass429.09
IUPAC Name3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane
SMILESCc1cc(CC(=O)c2cc(F)cc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F.S
InChIInChI=1S/C19H19F2NO4S.H2S/c1-12-6-13(2-3-18(12)21)7-19(23)14-8-15(20)10-17(9-14)27(24,25)22-16-4-5-26-11-16;/h2-3,6,8-10,16,22H,4-5,7,11H2,1H3;1H2/t16-;/m0./s1
InChIKeyRSRUWLIICQZOCP-NTISSMGPSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(4-fluoro-3-methylphenyl)-5-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 90075345
3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-propan-2-ylbenzenesulfonamide
CID 148954962
3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072571
4-fluoro-3,5-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99819137
N-(2,4-difluoro-5-methylphenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 118396952
3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide
CID 161304110
4-ethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 110868831
2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 106072492
4-acetyl-N-(oxolan-3-yl)benzenesulfonamide
CID 80712927
2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80717368
2-fluoro-N-(4-fluoro-3-methylphenyl)-3-(oxolan-3-ylsulfamoyl)benzamide
CID 123506299

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane?
The IUPAC name of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane (CID 160717742) is 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane.
What is the SMILES notation for 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane?
The canonical SMILES for 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane is Cc1cc(CC(=O)c2cc(F)cc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F.S.
What is the InChIKey of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane?
The InChIKey is RSRUWLIICQZOCP-NTISSMGPSA-N. The full InChI is InChI=1S/C19H19F2NO4S.H2S/c1-12-6-13(2-3-18(12)21)7-19(23)14-8-15(20)10-17(9-14)27(24,25)22-16-4-5-26-11-16;/h2-3,6,8-10,16,22H,4-5,7,11H2,1H3;1H2/t16-;/m0./s1.
What are the key properties of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane?
3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane has a molecular weight of 429.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane is sourced from PubChem (CID 160717742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).