N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine

C26H28N2O3S — CID 4511482

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine
SMILESO=S(=O)(c1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1)N1CCCCCC1
InChIInChI=1S/C26H28N2O3S/c29-32(30,28-17-6-1-2-7-18-28)26-15-13-24(14-16-26)27-20-23-11-8-12-25(19-23)31-21-22-9-4-3-5-10-22/h3-5,8-16,19-20H,1-2,6-7,17-18,21H2/b27-20+
InChIKeyJDNNAEKAKRBMSP-NHFJDJAPSA-N
MW448.59 g/mol
LogP5.58
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine (PubChem CID 4511482) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine
PubChem CID4511482
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine
SMILESO=S(=O)(c1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1)N1CCCCCC1
InChIInChI=1S/C26H28N2O3S/c29-32(30,28-17-6-1-2-7-18-28)26-15-13-24(14-16-26)27-20-23-11-8-12-25(19-23)31-21-22-9-4-3-5-10-22/h3-5,8-16,19-20H,1-2,6-7,17-18,21H2/b27-20+
InChIKeyJDNNAEKAKRBMSP-NHFJDJAPSA-N
XLogP5.58
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(phenoxymethyl)phenyl]sulfonylazepane
CID 71691343
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
N-(3-chloro-4-methylphenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 126218396
N-(3,5-dichlorophenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 2197856
N-(3,4-dimethylphenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 126214778
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-methoxyphenyl)methanimine
CID 4511187
N-(4-morpholin-4-ylsulfonylphenyl)-1-[3-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]phenyl]methanimine
CID 4105745
N-(4-piperidin-1-ylsulfonylphenyl)-1-thiophen-3-ylmethanimine
CID 23819949
(3-phenylmethoxyphenyl)methylidenehydrazine
CID 23916805
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylmethanimine
CID 968608
1-(9-ethylcarbazol-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanimine
CID 4570449
1-(4-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanimine
CID 969315

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine (CID 4511482) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine is O=S(=O)(c1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1)N1CCCCCC1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine?
The InChIKey is JDNNAEKAKRBMSP-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H28N2O3S/c29-32(30,28-17-6-1-2-7-18-28)26-15-13-24(14-16-26)27-20-23-11-8-12-25(19-23)31-21-22-9-4-3-5-10-22/h3-5,8-16,19-20H,1-2,6-7,17-18,21H2/b27-20+.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine has a molecular weight of 448.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine is sourced from PubChem (CID 4511482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).