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

C25H22Cl2N2O3S — CID 22275226

IUPAC4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCc1ccncc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3S.ClH/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;1H
InChIKeyDLTRUYVTUPIJRX-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.13
Rot. Bonds8

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

4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride (PubChem CID 22275226) has the molecular formula C25H22Cl2N2O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride
PubChem CID22275226
Molecular FormulaC25H22Cl2N2O3S
Molecular Weight501.44 g/mol
Exact Mass500.07
IUPAC Name4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCc1ccncc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3S.ClH/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;1H
InChIKeyDLTRUYVTUPIJRX-UHFFFAOYSA-N
XLogP6.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.13
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;hydrochloride?
The IUPAC name of 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride (CID 22275226) is 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DLTRUYVTUPIJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3S.ClH/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;1H.
What are the key properties of 4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride?
4-chloro-N-phenyl-N-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]benzenesulfonamide;hydrochloride has a molecular weight of 501.44 g/mol, XLogP of 6.13, 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;hydrochloride is sourced from PubChem (CID 22275226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).