ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate

C20H22FNO4S — CID 118432206

IUPACethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1
InChIInChI=1S/C20H22FNO4S/c1-3-26-19(23)20(21)12-13-22(18-7-5-4-6-16(18)14-20)27(24,25)17-10-8-15(2)9-11-17/h4-11H,3,12-14H2,1-2H3
InChIKeyXNXDSMYMGMUXMJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.41
Rot. Bonds4

About ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate

ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 118432206) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID118432206
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Nameethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1
InChIInChI=1S/C20H22FNO4S/c1-3-26-19(23)20(21)12-13-22(18-7-5-4-6-16(18)14-20)27(24,25)17-10-8-15(2)9-11-17/h4-11H,3,12-14H2,1-2H3
InChIKeyXNXDSMYMGMUXMJ-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
CID 159445983
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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013987
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
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
tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
CID 102502061

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate (CID 118432206) is ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate is CCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1.
What is the InChIKey of ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is XNXDSMYMGMUXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-3-26-19(23)20(21)12-13-22(18-7-5-4-6-16(18)14-20)27(24,25)17-10-8-15(2)9-11-17/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 118432206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).