2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine

C18H19Cl2NO2S — CID 90833014

IUPAC2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCC1CCc2ccccc2CN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO2S/c1-13-6-8-15-4-2-3-5-16(15)11-21(13)24(22,23)12-14-7-9-17(19)18(20)10-14/h2-5,7,9-10,13H,6,8,11-12H2,1H3
InChIKeyJPTBGFVZVXPAAL-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.66
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine

2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 90833014) has the molecular formula C18H19Cl2NO2S and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID90833014
Molecular FormulaC18H19Cl2NO2S
Molecular Weight384.33 g/mol
Exact Mass383.05
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCC1CCc2ccccc2CN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO2S/c1-13-6-8-15-4-2-3-5-16(15)11-21(13)24(22,23)12-14-7-9-17(19)18(20)10-14/h2-5,7,9-10,13H,6,8,11-12H2,1H3
InChIKeyJPTBGFVZVXPAAL-UHFFFAOYSA-N
XLogP4.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
CID 56513515
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104201
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110750689
1-(3,4-dichlorophenyl)-N-(2,3-dihydro-1H-inden-1-yl)methanesulfonamide
CID 56581813
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine
CID 119969410
2-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine
CID 58733423
5-[(3,4-dichlorophenyl)methylsulfonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56514315
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 63399483
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750686

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine (CID 90833014) is 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine is CC1CCc2ccccc2CN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is JPTBGFVZVXPAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2S/c1-13-6-8-15-4-2-3-5-16(15)11-21(13)24(22,23)12-14-7-9-17(19)18(20)10-14/h2-5,7,9-10,13H,6,8,11-12H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine?
2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 384.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfonyl]-3-methyl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 90833014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).