2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide

C22H22F2N2O4S — CID 20692758

IUPAC2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
SMILESCC(Oc1ccc(-c2cc(F)c(S(N)(=O)=O)cc2F)cc1)C(O)CCc1cccnc1
InChIInChI=1S/C22H22F2N2O4S/c1-14(21(27)9-4-15-3-2-10-26-13-15)30-17-7-5-16(6-8-17)18-11-20(24)22(12-19(18)23)31(25,28)29/h2-3,5-8,10-14,21,27H,4,9H2,1H3,(H2,25,28,29)
InChIKeyXXXCMHZVGZNJIO-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.44
Rot. Bonds8

About 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide

2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide (PubChem CID 20692758) has the molecular formula C22H22F2N2O4S and a molecular weight of 448.49 g/mol. Its IUPAC name is 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
PubChem CID20692758
Molecular FormulaC22H22F2N2O4S
Molecular Weight448.49 g/mol
Exact Mass448.13
IUPAC Name2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
SMILESCC(Oc1ccc(-c2cc(F)c(S(N)(=O)=O)cc2F)cc1)C(O)CCc1cccnc1
InChIInChI=1S/C22H22F2N2O4S/c1-14(21(27)9-4-15-3-2-10-26-13-15)30-17-7-5-16(6-8-17)18-11-20(24)22(12-19(18)23)31(25,28)29/h2-3,5-8,10-14,21,27H,4,9H2,1H3,(H2,25,28,29)
InChIKeyXXXCMHZVGZNJIO-UHFFFAOYSA-N
XLogP3.44
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
CID 162542819
(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 59970499
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
CID 59970472
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20692776
N-[2-(dimethylamino)ethyl]-2-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxy-3-phenylbenzenesulfonamide
CID 57237419
(3R,4S)-4-[4-(2-methoxy-2H-pyrimidin-1-yl)phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 141004420

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide (CID 20692758) is 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide is CC(Oc1ccc(-c2cc(F)c(S(N)(=O)=O)cc2F)cc1)C(O)CCc1cccnc1.
What is the InChIKey of 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is XXXCMHZVGZNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4S/c1-14(21(27)9-4-15-3-2-10-26-13-15)30-17-7-5-16(6-8-17)18-11-20(24)22(12-19(18)23)31(25,28)29/h2-3,5-8,10-14,21,27H,4,9H2,1H3,(H2,25,28,29).
What are the key properties of 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide?
2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 448.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 20692758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).