1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde

C22H25NO4S — CID 89013987

IUPAC1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC(C=O)(CCCC=O)Cc3ccccc32)cc1
InChIInChI=1S/C22H25NO4S/c1-18-8-10-20(11-9-18)28(26,27)23-14-13-22(17-25,12-4-5-15-24)16-19-6-2-3-7-21(19)23/h2-3,6-11,15,17H,4-5,12-14,16H2,1H3
InChIKeyGYSKXIUULAZFHB-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.69
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde

1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde (PubChem CID 89013987) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
PubChem CID89013987
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC(C=O)(CCCC=O)Cc3ccccc32)cc1
InChIInChI=1S/C22H25NO4S/c1-18-8-10-20(11-9-18)28(26,27)23-14-13-22(17-25,12-4-5-15-24)16-19-6-2-3-7-21(19)23/h2-3,6-11,15,17H,4-5,12-14,16H2,1H3
InChIKeyGYSKXIUULAZFHB-UHFFFAOYSA-N
XLogP3.69
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013137
1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-2'-one
CID 24963901
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252
magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]
CID 161137998
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
(2E)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2-(2-phenylethylidene)pyrrolidine
CID 102272903
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde (CID 89013987) is 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde is Cc1ccc(S(=O)(=O)N2CCC(C=O)(CCCC=O)Cc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
The InChIKey is GYSKXIUULAZFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-18-8-10-20(11-9-18)28(26,27)23-14-13-22(17-25,12-4-5-15-24)16-19-6-2-3-7-21(19)23/h2-3,6-11,15,17H,4-5,12-14,16H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde has a molecular weight of 399.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde is sourced from PubChem (CID 89013987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).