N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide

C16H23N5O2S — CID 136573990

IUPACN-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCCn1cc(-c2ccccc2)nn1)N1CCCCCC1
InChIInChI=1S/C16H23N5O2S/c22-24(23,21-11-6-1-2-7-12-21)17-10-13-20-14-16(18-19-20)15-8-4-3-5-9-15/h3-5,8-9,14,17H,1-2,6-7,10-13H2
InChIKeyFHYPEYMZZHPKKA-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.66
Rot. Bonds6

About N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide

N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide (PubChem CID 136573990) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide
PubChem CID136573990
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCCn1cc(-c2ccccc2)nn1)N1CCCCCC1
InChIInChI=1S/C16H23N5O2S/c22-24(23,21-11-6-1-2-7-12-21)17-10-13-20-14-16(18-19-20)15-8-4-3-5-9-15/h3-5,8-9,14,17H,1-2,6-7,10-13H2
InChIKeyFHYPEYMZZHPKKA-UHFFFAOYSA-N
XLogP1.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide?
The IUPAC name of N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide (CID 136573990) is N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide?
The canonical SMILES for N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide is O=S(=O)(NCCn1cc(-c2ccccc2)nn1)N1CCCCCC1.
What is the InChIKey of N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide?
The InChIKey is FHYPEYMZZHPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c22-24(23,21-11-6-1-2-7-12-21)17-10-13-20-14-16(18-19-20)15-8-4-3-5-9-15/h3-5,8-9,14,17H,1-2,6-7,10-13H2.
What are the key properties of N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide?
N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide has a molecular weight of 349.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenyltriazol-1-yl)ethyl]azepane-1-sulfonamide is sourced from PubChem (CID 136573990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).