4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide

C27H25ClN2O3S — CID 18950679

IUPAC4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide
SMILESO=S(=O)(NCC(Cc1cccnc1)c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3S/c28-25-10-14-27(15-11-25)34(31,32)30-19-24(17-22-7-4-16-29-18-22)23-8-12-26(13-9-23)33-20-21-5-2-1-3-6-21/h1-16,18,24,30H,17,19-20H2
InChIKeyAENYSZWBZDYXKJ-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.62
Rot. Bonds10

About 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide

4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide (PubChem CID 18950679) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide
PubChem CID18950679
Molecular FormulaC27H25ClN2O3S
Molecular Weight493.03 g/mol
Exact Mass492.13
IUPAC Name4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide
SMILESO=S(=O)(NCC(Cc1cccnc1)c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3S/c28-25-10-14-27(15-11-25)34(31,32)30-19-24(17-22-7-4-16-29-18-22)23-8-12-26(13-9-23)33-20-21-5-2-1-3-6-21/h1-16,18,24,30H,17,19-20H2
InChIKeyAENYSZWBZDYXKJ-UHFFFAOYSA-N
XLogP5.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide (CID 18950679) is 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide is O=S(=O)(NCC(Cc1cccnc1)c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide?
The InChIKey is AENYSZWBZDYXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c28-25-10-14-27(15-11-25)34(31,32)30-19-24(17-22-7-4-16-29-18-22)23-8-12-26(13-9-23)33-20-21-5-2-1-3-6-21/h1-16,18,24,30H,17,19-20H2.
What are the key properties of 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide?
4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide has a molecular weight of 493.03 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-phenylmethoxyphenyl)-3-pyridin-3-ylpropyl]benzenesulfonamide is sourced from PubChem (CID 18950679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).