3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide

C19H17F4NO4S — CID 161304110

IUPAC3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide
SMILESO=C(Cc1ccc(F)c(C(F)F)c1)c1cccc(S(=O)(=O)N[C@H]2CCOC2)c1F
InChIInChI=1S/C19H17F4NO4S/c20-15-5-4-11(8-14(15)19(22)23)9-16(25)13-2-1-3-17(18(13)21)29(26,27)24-12-6-7-28-10-12/h1-5,8,12,19,24H,6-7,9-10H2/t12-/m0/s1
InChIKeyGIMYUZRFIPOOCU-LBPRGKRZSA-N
MW431.41 g/mol
LogP3.39
Rot. Bonds7

About 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide

3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide (PubChem CID 161304110) has the molecular formula C19H17F4NO4S and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide
PubChem CID161304110
Molecular FormulaC19H17F4NO4S
Molecular Weight431.41 g/mol
Exact Mass431.08
IUPAC Name3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide
SMILESO=C(Cc1ccc(F)c(C(F)F)c1)c1cccc(S(=O)(=O)N[C@H]2CCOC2)c1F
InChIInChI=1S/C19H17F4NO4S/c20-15-5-4-11(8-14(15)19(22)23)9-16(25)13-2-1-3-17(18(13)21)29(26,27)24-12-6-7-28-10-12/h1-5,8,12,19,24H,6-7,9-10H2/t12-/m0/s1
InChIKeyGIMYUZRFIPOOCU-LBPRGKRZSA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(4-fluoro-3-methylphenyl)-3-(oxolan-3-ylsulfamoyl)benzamide
CID 123506299
3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide;sulfane
CID 160717742
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
5-(aminomethyl)-3-fluoro-2-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 106072353
2-fluoro-4-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 106072492
2,6-difluoro-3-(oxan-3-ylsulfamoyl)benzoic acid
CID 63363895
3-(ethylaminomethyl)-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072571
2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072508
3-hydroxy-N-(oxolan-3-yl)benzenesulfonamide
CID 81258676
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106
2,4-dichloro-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716887

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
The IUPAC name of 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide (CID 161304110) is 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide is O=C(Cc1ccc(F)c(C(F)F)c1)c1cccc(S(=O)(=O)N[C@H]2CCOC2)c1F.
What is the InChIKey of 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
The InChIKey is GIMYUZRFIPOOCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F4NO4S/c20-15-5-4-11(8-14(15)19(22)23)9-16(25)13-2-1-3-17(18(13)21)29(26,27)24-12-6-7-28-10-12/h1-5,8,12,19,24H,6-7,9-10H2/t12-/m0/s1.
What are the key properties of 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide has a molecular weight of 431.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(difluoromethyl)-4-fluorophenyl]acetyl]-2-fluoro-N-[(3S)-oxolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 161304110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).