N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C27H29F3N2O6S — CID 22137338

IUPACN-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N(Cc1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H28N2O4S.C2HF3O2/c28-23-12-8-21(9-13-23)20-27(32(29,30)25-6-2-1-3-7-25)22-10-14-24(15-11-22)31-19-18-26-16-4-5-17-26;3-2(4,5)1(6)7/h1-3,6-15,28H,4-5,16-20H2;(H,6,7)
InChIKeyFJTHMQRIQZBZAB-UHFFFAOYSA-N
MW566.60 g/mol
LogP4.90
Rot. Bonds9

About N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 22137338) has the molecular formula C27H29F3N2O6S and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID22137338
Molecular FormulaC27H29F3N2O6S
Molecular Weight566.60 g/mol
Exact Mass566.17
IUPAC NameN-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N(Cc1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H28N2O4S.C2HF3O2/c28-23-12-8-21(9-13-23)20-27(32(29,30)25-6-2-1-3-7-25)22-10-14-24(15-11-22)31-19-18-26-16-4-5-17-26;3-2(4,5)1(6)7/h1-3,6-15,28H,4-5,16-20H2;(H,6,7)
InChIKeyFJTHMQRIQZBZAB-UHFFFAOYSA-N
XLogP4.90
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137368
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10026885
N-(4-hydroxyphenyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 118727033
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22137282
3-fluoro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137386
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]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137331
2-chloro-N-[(4-hydroxy-3-methylphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137396
N-[(4-hydroxyphenyl)methyl]-N-[4-[3-(4-phenylpiperazin-1-yl)propyl]phenyl]benzenesulfonamide
CID 22137393
N-[(4-hydroxyphenyl)methyl]-N-[4-[3-(3-hydroxypiperidin-1-yl)propyl]phenyl]benzenesulfonamide
CID 90816070
N-[(3-hydroxyphenyl)methyl]-2-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenesulfonamide
CID 90903988

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 22137338) is N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N(Cc1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FJTHMQRIQZBZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S.C2HF3O2/c28-23-12-8-21(9-13-23)20-27(32(29,30)25-6-2-1-3-7-25)22-10-14-24(15-11-22)31-19-18-26-16-4-5-17-26;3-2(4,5)1(6)7/h1-3,6-15,28H,4-5,16-20H2;(H,6,7).
What are the key properties of N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22137338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).