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

C25H28N2O4S — CID 10026885

IUPACN-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cccc(O)c1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H28N2O4S/c28-23-8-6-7-21(19-23)20-27(32(29,30)25-9-2-1-3-10-25)22-11-13-24(14-12-22)31-18-17-26-15-4-5-16-26/h1-3,6-14,19,28H,4-5,15-18,20H2
InChIKeyNOFJSUQZLZCWRX-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.26
Rot. Bonds9

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

N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (PubChem CID 10026885) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
PubChem CID10026885
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC NameN-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1cccc(O)c1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H28N2O4S/c28-23-8-6-7-21(19-23)20-27(32(29,30)25-9-2-1-3-10-25)22-11-13-24(14-12-22)31-18-17-26-15-4-5-16-26/h1-3,6-14,19,28H,4-5,15-18,20H2
InChIKeyNOFJSUQZLZCWRX-UHFFFAOYSA-N
XLogP4.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (CID 10026885) is N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1cccc(O)c1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The InChIKey is NOFJSUQZLZCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c28-23-8-6-7-21(19-23)20-27(32(29,30)25-9-2-1-3-10-25)22-11-13-24(14-12-22)31-18-17-26-15-4-5-16-26/h1-3,6-14,19,28H,4-5,15-18,20H2.
What are the key properties of N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 10026885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).