7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

C17H19NO2S — CID 46882673

IUPAC7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccccc1
InChIInChI=1S/C17H19NO2S/c19-21(20,17-4-2-1-3-5-17)13-14-6-7-15-8-10-18-11-9-16(15)12-14/h1-7,12,18H,8-11,13H2
InChIKeyICKFLQAGATZMFM-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.35
Rot. Bonds3

About 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882673) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882673
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccccc1
InChIInChI=1S/C17H19NO2S/c19-21(20,17-4-2-1-3-5-17)13-14-6-7-15-8-10-18-11-9-16(15)12-14/h1-7,12,18H,8-11,13H2
InChIKeyICKFLQAGATZMFM-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene
CID 70208606
7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882753
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
4-(benzenesulfonylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55756465
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104140
5-[(4-bromophenyl)sulfonylmethyl]-2,3-dihydro-1H-indene;N-propylpropan-1-amine
CID 70208605
6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethanesulfonyl chloride
CID 84709599
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882673) is 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is ICKFLQAGATZMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-21(20,17-4-2-1-3-5-17)13-14-6-7-15-8-10-18-11-9-16(15)12-14/h1-7,12,18H,8-11,13H2.
What are the key properties of 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 301.41 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).