4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide

C22H29ClN6O2S — CID 14986690

IUPAC4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCC(CCCc1cccnc1)CCC1N=NN=N1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN6O2S/c23-20-10-12-21(13-11-20)32(30,31)25-16-2-1-5-18(9-14-22-26-28-29-27-22)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,22,25H,1-3,5-7,9,14,16H2
InChIKeyPLPCICZFWJDWCF-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.76
Rot. Bonds14

About 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide

4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide (PubChem CID 14986690) has the molecular formula C22H29ClN6O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide
PubChem CID14986690
Molecular FormulaC22H29ClN6O2S
Molecular Weight477.03 g/mol
Exact Mass476.18
IUPAC Name4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCC(CCCc1cccnc1)CCC1N=NN=N1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN6O2S/c23-20-10-12-21(13-11-20)32(30,31)25-16-2-1-5-18(9-14-22-26-28-29-27-22)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,22,25H,1-3,5-7,9,14,16H2
InChIKeyPLPCICZFWJDWCF-UHFFFAOYSA-N
XLogP5.76
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide with MolForge

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Related Compounds

Cgs 22652
CID 131717
3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894141
N-(2-chloro-5-phenyl-3-pyridinyl)benzenesulfonamide
CID 25266674
[5-(4-Chloro-benzenesulfonylamino)-1-(3-pyridin-3-yl-propyl)-pentylsulfanyl]-acetic acid
CID 11754506
potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
CID 23673433
1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
CID 600536
N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide
CID 2807131
4-chloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 710402
3-{1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinyl}pyridine
CID 2738276
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 2738376
3-[1-(2,4-Dichlorophenyl)sulfonyl-2-pyrrolidinyl]pyridine
CID 2805684
6-chloro-N-(2,4-dimethylphenyl)pyridine-3-sulfonamide
CID 4729873

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide (CID 14986690) is 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide is O=S(=O)(NCCCCC(CCCc1cccnc1)CCC1N=NN=N1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide?
The InChIKey is PLPCICZFWJDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2S/c23-20-10-12-21(13-11-20)32(30,31)25-16-2-1-5-18(9-14-22-26-28-29-27-22)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,22,25H,1-3,5-7,9,14,16H2.
What are the key properties of 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide?
4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide has a molecular weight of 477.03 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[8-pyridin-3-yl-5-[2-(5H-tetrazol-5-yl)ethyl]octyl]benzenesulfonamide is sourced from PubChem (CID 14986690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).