3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

C25H27FN2O4S — CID 22137368

IUPAC3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1cccc(F)c1)N(Cc1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H27FN2O4S/c26-21-4-3-5-25(18-21)33(30,31)28(19-20-6-10-23(29)11-7-20)22-8-12-24(13-9-22)32-17-16-27-14-1-2-15-27/h3-13,18,29H,1-2,14-17,19H2
InChIKeyGCPOLJZPFXKSMG-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.40
Rot. Bonds9

About 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (PubChem CID 22137368) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
PubChem CID22137368
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1cccc(F)c1)N(Cc1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H27FN2O4S/c26-21-4-3-5-25(18-21)33(30,31)28(19-20-6-10-23(29)11-7-20)22-8-12-24(13-9-22)32-17-16-27-14-1-2-15-27/h3-13,18,29H,1-2,14-17,19H2
InChIKeyGCPOLJZPFXKSMG-UHFFFAOYSA-N
XLogP4.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137386
N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 22137338
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10026885
N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137427
4-chloro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137465
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22137282
N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137331
N-(4-hydroxyphenyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 118727033
2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10437274
2-chloro-N-[(4-hydroxy-3-methylphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137396
N-[(3-hydroxyphenyl)methyl]-2-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenesulfonamide
CID 90903988
N-[(4-chlorophenyl)methyl]-3-fluoro-N-phenylbenzenesulfonamide
CID 42841931

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (CID 22137368) is 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is O=S(=O)(c1cccc(F)c1)N(Cc1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The InChIKey is GCPOLJZPFXKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c26-21-4-3-5-25(18-21)33(30,31)28(19-20-6-10-23(29)11-7-20)22-8-12-24(13-9-22)32-17-16-27-14-1-2-15-27/h3-13,18,29H,1-2,14-17,19H2.
What are the key properties of 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide has a molecular weight of 470.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 22137368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).