2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide

C25H27N5O2S — CID 86305771

IUPAC2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C25H27N5O2S/c31-33(32,25-15-7-6-14-23(25)21-11-4-3-5-12-21)27-17-8-1-2-9-18-30-20-24(28-29-30)22-13-10-16-26-19-22/h3-7,10-16,19-20,27H,1-2,8-9,17-18H2
InChIKeyNZQROUJDKHUYLW-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.55
Rot. Bonds11

About 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide

2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide (PubChem CID 86305771) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
PubChem CID86305771
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C25H27N5O2S/c31-33(32,25-15-7-6-14-23(25)21-11-4-3-5-12-21)27-17-8-1-2-9-18-30-20-24(28-29-30)22-13-10-16-26-19-22/h3-7,10-16,19-20,27H,1-2,8-9,17-18H2
InChIKeyNZQROUJDKHUYLW-UHFFFAOYSA-N
XLogP4.55
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.55
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-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
The IUPAC name of 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide (CID 86305771) is 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide.
What is the SMILES notation for 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
The canonical SMILES for 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide is O=S(=O)(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
The InChIKey is NZQROUJDKHUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c31-33(32,25-15-7-6-14-23(25)21-11-4-3-5-12-21)27-17-8-1-2-9-18-30-20-24(28-29-30)22-13-10-16-26-19-22/h3-7,10-16,19-20,27H,1-2,8-9,17-18H2.
What are the key properties of 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide?
2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide has a molecular weight of 461.59 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzenesulfonamide is sourced from PubChem (CID 86305771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).