[4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene

C19H23N3O2S — CID 89374011

IUPAC[4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene
SMILES[H]/N=N/c1ccc(N2CCCCCC2)cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H23N3O2S/c20-21-18-11-10-17(22-12-6-1-2-7-13-22)14-19(18)25(23,24)15-16-8-4-3-5-9-16/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2/b21-20+
InChIKeyWRNYMQBXTIKTJZ-QZQOTICOSA-N
MW357.48 g/mol
LogP4.70
Rot. Bonds5

About [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene

[4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene (PubChem CID 89374011) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene.

Molecular Properties

Compound Name[4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene
PubChem CID89374011
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name[4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene
SMILES[H]/N=N/c1ccc(N2CCCCCC2)cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H23N3O2S/c20-21-18-11-10-17(22-12-6-1-2-7-13-22)14-19(18)25(23,24)15-16-8-4-3-5-9-16/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2/b21-20+
InChIKeyWRNYMQBXTIKTJZ-QZQOTICOSA-N
XLogP4.70
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2-hexoxy-4-piperidin-1-ylphenyl)diazene
CID 20762664
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-1-phenylmethanesulfonamide
CID 110361957
(4-piperidin-1-ylphenyl)methanesulfonyl chloride
CID 117437268
3-(4-benzylsulfonylpiperazin-1-yl)phenol
CID 75402119
1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane
CID 132507464
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
1-(benzylsulfonylmethyl)piperidine
CID 22922289
1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrolidine
CID 168512260
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
N-methyl-1-phenyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]methanesulfonamide
CID 33039061
1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 47032078
1-(3-fluoro-4-phenylphenyl)piperidine
CID 126496888

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene?
The IUPAC name of [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene (CID 89374011) is [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene.
What is the SMILES notation for [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene?
The canonical SMILES for [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene is [H]/N=N/c1ccc(N2CCCCCC2)cc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene?
The InChIKey is WRNYMQBXTIKTJZ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c20-21-18-11-10-17(22-12-6-1-2-7-13-22)14-19(18)25(23,24)15-16-8-4-3-5-9-16/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2/b21-20+.
What are the key properties of [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene?
[4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene has a molecular weight of 357.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-2-benzylsulfonylphenyl]diazene is sourced from PubChem (CID 89374011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).