3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide

C23H18ClF3N2O4S — CID 146545755

IUPAC3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1)N1CC[C@H](F)C1
InChIInChI=1S/C23H18ClF3N2O4S/c24-17-8-14(23(31)29-7-6-15(25)12-29)9-21(22(17)30)34(32,33)28-20-10-16(18(26)11-19(20)27)13-4-2-1-3-5-13/h1-5,8-11,15,28,30H,6-7,12H2/t15-/m0/s1
InChIKeyODJGQJGIPJPHPY-HNNXBMFYSA-N
MW510.92 g/mol
LogP4.98
Rot. Bonds5

About 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide

3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide (PubChem CID 146545755) has the molecular formula C23H18ClF3N2O4S and a molecular weight of 510.92 g/mol. Its IUPAC name is 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide
PubChem CID146545755
Molecular FormulaC23H18ClF3N2O4S
Molecular Weight510.92 g/mol
Exact Mass510.06
IUPAC Name3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide
SMILESO=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1)N1CC[C@H](F)C1
InChIInChI=1S/C23H18ClF3N2O4S/c24-17-8-14(23(31)29-7-6-15(25)12-29)9-21(22(17)30)34(32,33)28-20-10-16(18(26)11-19(20)27)13-4-2-1-3-5-13/h1-5,8-11,15,28,30H,6-7,12H2/t15-/m0/s1
InChIKeyODJGQJGIPJPHPY-HNNXBMFYSA-N
XLogP4.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.92
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide (CID 146545755) is 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide is O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1)N1CC[C@H](F)C1.
What is the InChIKey of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide?
The InChIKey is ODJGQJGIPJPHPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O4S/c24-17-8-14(23(31)29-7-6-15(25)12-29)9-21(22(17)30)34(32,33)28-20-10-16(18(26)11-19(20)27)13-4-2-1-3-5-13/h1-5,8-11,15,28,30H,6-7,12H2/t15-/m0/s1.
What are the key properties of 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide?
3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide has a molecular weight of 510.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4-difluoro-5-phenylphenyl)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146545755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).