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

C19H19F2NO4S — CID 160717743

IUPAC3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide
SMILESCc1cc(CC(=O)c2cc(F)cc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIInChI=1S/C19H19F2NO4S/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/t16-/m0/s1
InChIKeyBVVZIMJACRQUKC-INIZCTEOSA-N
MW395.43 g/mol
LogP2.77
Rot. Bonds6

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

3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide (PubChem CID 160717743) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide
PubChem CID160717743
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide
SMILESCc1cc(CC(=O)c2cc(F)cc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIInChI=1S/C19H19F2NO4S/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/t16-/m0/s1
InChIKeyBVVZIMJACRQUKC-INIZCTEOSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide (CID 160717743) is 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide is Cc1cc(CC(=O)c2cc(F)cc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F.
What is the InChIKey of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
The InChIKey is BVVZIMJACRQUKC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2NO4S/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/t16-/m0/s1.
What are the key properties of 3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide?
3-fluoro-5-[2-(4-fluoro-3-methylphenyl)acetyl]-N-[(3S)-oxolan-3-yl]benzenesulfonamide has a molecular weight of 395.43 g/mol, XLogP of 2.77, 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 is sourced from PubChem (CID 160717743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).