2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide

C26H29N5O2S — CID 86305818

IUPAC2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H29N5O2S/c32-34(33,26-16-8-7-15-24(26)22-12-5-4-6-13-22)28-18-9-2-1-3-10-19-31-21-25(29-30-31)23-14-11-17-27-20-23/h4-8,11-17,20-21,28H,1-3,9-10,18-19H2
InChIKeyAYJXFYDSGZJWNF-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.94
Rot. Bonds12

About 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide

2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide (PubChem CID 86305818) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide.

Molecular Properties

Compound Name2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide
PubChem CID86305818
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H29N5O2S/c32-34(33,26-16-8-7-15-24(26)22-12-5-4-6-13-22)28-18-9-2-1-3-10-19-31-21-25(29-30-31)23-14-11-17-27-20-23/h4-8,11-17,20-21,28H,1-3,9-10,18-19H2
InChIKeyAYJXFYDSGZJWNF-UHFFFAOYSA-N
XLogP4.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.94
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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Related Compounds

Vonoprazan
CID 15981397
1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
1-Benzenesulfonyl-3-piperidin-4-yl-1H-indole
CID 44388931
1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 25002632
N-methyl-1-[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 25002636
3-[1-(Benzenesulfonyl)-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile
CID 25007651
N-methyl-1-(5-phenyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methanamine;dihydrochloride
CID 57522264
N-methyl-1-[1-[(6-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
CID 57522479
2,4,6-trimethyl-N-[(2S)-1-[(1-pyridin-3-ylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 57690906
N-Methyl-1-{1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrol-3-yl}methanamine
CID 66561648
1-(Benzenesulfonyl)-3-(piperazin-1-ylmethyl)indole
CID 66852770
N-Methyl-1-(5-phenyl-1-(phenylsulfonyl)-1H-pyrrol-3-yl)methanamine
CID 66924739

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide?
The IUPAC name of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide (CID 86305818) is 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide.
What is the SMILES notation for 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide?
The canonical SMILES for 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide is O=S(=O)(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide?
The InChIKey is AYJXFYDSGZJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c32-34(33,26-16-8-7-15-24(26)22-12-5-4-6-13-22)28-18-9-2-1-3-10-19-31-21-25(29-30-31)23-14-11-17-27-20-23/h4-8,11-17,20-21,28H,1-3,9-10,18-19H2.
What are the key properties of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide?
2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzenesulfonamide is sourced from PubChem (CID 86305818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).