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

C25H25Cl2FN2O4S — CID 10437274

IUPAC2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)cc1Cl)N(Cc1ccc(O)cc1Cl)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H25Cl2FN2O4S/c26-23-16-21(31)7-3-18(23)17-30(35(32,33)25-10-4-19(28)15-24(25)27)20-5-8-22(9-6-20)34-14-13-29-11-1-2-12-29/h3-10,15-16,31H,1-2,11-14,17H2
InChIKeyVEQIKNOHJNTMOY-UHFFFAOYSA-N
MW539.46 g/mol
LogP5.71
Rot. Bonds9

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

2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (PubChem CID 10437274) has the molecular formula C25H25Cl2FN2O4S and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
PubChem CID10437274
Molecular FormulaC25H25Cl2FN2O4S
Molecular Weight539.46 g/mol
Exact Mass538.09
IUPAC Name2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(F)cc1Cl)N(Cc1ccc(O)cc1Cl)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C25H25Cl2FN2O4S/c26-23-16-21(31)7-3-18(23)17-30(35(32,33)25-10-4-19(28)15-24(25)27)20-5-8-22(9-6-20)34-14-13-29-11-1-2-12-29/h3-10,15-16,31H,1-2,11-14,17H2
InChIKeyVEQIKNOHJNTMOY-UHFFFAOYSA-N
XLogP5.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (CID 10437274) is 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is O=S(=O)(c1ccc(F)cc1Cl)N(Cc1ccc(O)cc1Cl)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The InChIKey is VEQIKNOHJNTMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O4S/c26-23-16-21(31)7-3-18(23)17-30(35(32,33)25-10-4-19(28)15-24(25)27)20-5-8-22(9-6-20)34-14-13-29-11-1-2-12-29/h3-10,15-16,31H,1-2,11-14,17H2.
What are the key properties of 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide has a molecular weight of 539.46 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 10437274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).