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

C19H21N3O4S — CID 4511190

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C19H21N3O4S/c23-22(24)18-7-5-6-16(14-18)15-20-17-8-10-19(11-9-17)27(25,26)21-12-3-1-2-4-13-21/h5-11,14-15H,1-4,12-13H2/b20-15+
InChIKeyPVKYZHKDHPRDBU-HMMYKYKNSA-N
MW387.46 g/mol
LogP3.91
Rot. Bonds5

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine (PubChem CID 4511190) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
PubChem CID4511190
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C19H21N3O4S/c23-22(24)18-7-5-6-16(14-18)15-20-17-8-10-19(11-9-17)27(25,26)21-12-3-1-2-4-13-21/h5-11,14-15H,1-4,12-13H2/b20-15+
InChIKeyPVKYZHKDHPRDBU-HMMYKYKNSA-N
XLogP3.91
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-1-[3-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]phenyl]methanimine
CID 4105745
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-phenylmethoxyphenyl)methanimine
CID 4511482
4-nitro-2-[(3-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135595201
1-(4-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanimine
CID 969315
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
CID 5172630
N-(4-piperidin-1-ylsulfonylphenyl)-1-thiophen-3-ylmethanimine
CID 23819949
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-methoxyphenyl)methanimine
CID 4511187
N-[(3-nitrophenyl)methylideneamino]piperidin-1-amine
CID 67120811
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
1-(2-methylphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)methanimine
CID 910303

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine (CID 4511190) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine?
The InChIKey is PVKYZHKDHPRDBU-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-22(24)18-7-5-6-16(14-18)15-20-17-8-10-19(11-9-17)27(25,26)21-12-3-1-2-4-13-21/h5-11,14-15H,1-4,12-13H2/b20-15+.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine has a molecular weight of 387.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 4511190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).