4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide

C22H31ClN2O3S — CID 10478324

IUPAC4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCC(CCCO)CCCc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O3S/c23-21-11-13-22(14-12-21)29(27,28)25-16-2-1-6-19(10-5-17-26)7-3-8-20-9-4-15-24-18-20/h4,9,11-15,18-19,25-26H,1-3,5-8,10,16-17H2
InChIKeyMWWHHLHEKJWLNU-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.60
Rot. Bonds14

About 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide

4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide (PubChem CID 10478324) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide
PubChem CID10478324
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCC(CCCO)CCCc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O3S/c23-21-11-13-22(14-12-21)29(27,28)25-16-2-1-6-19(10-5-17-26)7-3-8-20-9-4-15-24-18-20/h4,9,11-15,18-19,25-26H,1-3,5-8,10,16-17H2
InChIKeyMWWHHLHEKJWLNU-UHFFFAOYSA-N
XLogP4.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide (CID 10478324) is 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide is O=S(=O)(NCCCCC(CCCO)CCCc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide?
The InChIKey is MWWHHLHEKJWLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c23-21-11-13-22(14-12-21)29(27,28)25-16-2-1-6-19(10-5-17-26)7-3-8-20-9-4-15-24-18-20/h4,9,11-15,18-19,25-26H,1-3,5-8,10,16-17H2.
What are the key properties of 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide?
4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide has a molecular weight of 439.02 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(3-hydroxypropyl)-8-pyridin-3-yloctyl]benzenesulfonamide is sourced from PubChem (CID 10478324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).