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

C22H27NO3S — CID 89013137

IUPAC4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
SMILESCCCCC1(C=O)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1
InChIInChI=1S/C22H27NO3S/c1-3-4-13-22(17-24)14-15-23(21-8-6-5-7-19(21)16-22)27(25,26)20-11-9-18(2)10-12-20/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyZVMOVGMQTJSCCD-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.51
Rot. Bonds6

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

4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde (PubChem CID 89013137) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde.

Molecular Properties

Compound Name4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
PubChem CID89013137
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
SMILESCCCCC1(C=O)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1
InChIInChI=1S/C22H27NO3S/c1-3-4-13-22(17-24)14-15-23(21-8-6-5-7-19(21)16-22)27(25,26)20-11-9-18(2)10-12-20/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyZVMOVGMQTJSCCD-UHFFFAOYSA-N
XLogP4.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013987
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
2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 135008129
N-butyl-4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzamide
CID 109061427
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
(2E)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2-(2-phenylethylidene)pyrrolidine
CID 102272903

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
The IUPAC name of 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde (CID 89013137) is 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde.
What is the SMILES notation for 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
The canonical SMILES for 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde is CCCCC1(C=O)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1.
What is the InChIKey of 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
The InChIKey is ZVMOVGMQTJSCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-4-13-22(17-24)14-15-23(21-8-6-5-7-19(21)16-22)27(25,26)20-11-9-18(2)10-12-20/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde?
4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde has a molecular weight of 385.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde is sourced from PubChem (CID 89013137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).