N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine

C18H20N2O2S — CID 10520340

IUPACN-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
SMILESC/N=C1\CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C18H20N2O2S/c1-14-9-11-15(12-10-14)23(21,22)20-13-5-7-17(19-2)16-6-3-4-8-18(16)20/h3-4,6,8-12H,5,7,13H2,1-2H3/b19-17+
InChIKeyJTJLBQPFQSUKHR-HTXNQAPBSA-N
MW328.44 g/mol
LogP3.40
Rot. Bonds2

About N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine

N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine (PubChem CID 10520340) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
PubChem CID10520340
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
SMILESC/N=C1\CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C18H20N2O2S/c1-14-9-11-15(12-10-14)23(21,22)20-13-5-7-17(19-2)16-6-3-4-8-18(16)20/h3-4,6,8-12H,5,7,13H2,1-2H3/b19-17+
InChIKeyJTJLBQPFQSUKHR-HTXNQAPBSA-N
XLogP3.40
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
7-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,6-naphthyridine
CID 134999699
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
2-[[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]methyl]isoindole-1,3-dione
CID 1250744
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine?
The IUPAC name of N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine (CID 10520340) is N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine?
The canonical SMILES for N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine is C/N=C1\CCCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine?
The InChIKey is JTJLBQPFQSUKHR-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14-9-11-15(12-10-14)23(21,22)20-13-5-7-17(19-2)16-6-3-4-8-18(16)20/h3-4,6,8-12H,5,7,13H2,1-2H3/b19-17+.
What are the key properties of N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine?
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine has a molecular weight of 328.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine is sourced from PubChem (CID 10520340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).