4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide

C25H21ClN2O3S — CID 22275227

IUPAC4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCc1ccncc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3S/c26-22-10-12-24(13-11-22)32(29,30)28(23-7-2-1-3-8-23)18-21-6-4-5-9-25(21)31-19-20-14-16-27-17-15-20/h1-17H,18-19H2
InChIKeyBYXXHTJLWIIGHF-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.71
Rot. Bonds8

About 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide

4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 22275227) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID22275227
Molecular FormulaC25H21ClN2O3S
Molecular Weight464.97 g/mol
Exact Mass464.10
IUPAC Name4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCc1ccncc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3S/c26-22-10-12-24(13-11-22)32(29,30)28(23-7-2-1-3-8-23)18-21-6-4-5-9-25(21)31-19-20-14-16-27-17-15-20/h1-17H,18-19H2
InChIKeyBYXXHTJLWIIGHF-UHFFFAOYSA-N
XLogP5.71
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide (CID 22275227) is 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCc1ccncc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is BYXXHTJLWIIGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c26-22-10-12-24(13-11-22)32(29,30)28(23-7-2-1-3-8-23)18-21-6-4-5-9-25(21)31-19-20-14-16-27-17-15-20/h1-17H,18-19H2.
What are the key properties of 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide?
4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 464.97 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 22275227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).