2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide

C27H31N5O2S — CID 86306021

IUPAC2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H31N5O2S/c33-35(34,27-17-9-8-16-25(27)23-13-6-5-7-14-23)29-19-10-3-1-2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24/h5-9,12-18,21-22,29H,1-4,10-11,19-20H2
InChIKeyNLCCJDJRQFAAKB-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.33
Rot. Bonds13

About 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide

2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide (PubChem CID 86306021) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
PubChem CID86306021
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H31N5O2S/c33-35(34,27-17-9-8-16-25(27)23-13-6-5-7-14-23)29-19-10-3-1-2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24/h5-9,12-18,21-22,29H,1-4,10-11,19-20H2
InChIKeyNLCCJDJRQFAAKB-UHFFFAOYSA-N
XLogP5.33
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
The IUPAC name of 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide (CID 86306021) is 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
The canonical SMILES for 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide is O=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
The InChIKey is NLCCJDJRQFAAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-35(34,27-17-9-8-16-25(27)23-13-6-5-7-14-23)29-19-10-3-1-2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24/h5-9,12-18,21-22,29H,1-4,10-11,19-20H2.
What are the key properties of 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide has a molecular weight of 489.65 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 86306021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).