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

C16H17NO2S — CID 42601405

IUPAC7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C16H17NO2S/c18-20(19,15-4-2-1-3-5-15)16-7-6-13-8-10-17-11-9-14(13)12-16/h1-7,12,17H,8-11H2
InChIKeyMXLYGGPBHQMGJW-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.21
Rot. Bonds2

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

7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 42601405) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID42601405
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C16H17NO2S/c18-20(19,15-4-2-1-3-5-15)16-7-6-13-8-10-17-11-9-14(13)12-16/h1-7,12,17H,8-11H2
InChIKeyMXLYGGPBHQMGJW-UHFFFAOYSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylmethanamine
CID 11515192
[(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889890
2-(3-Benzenesulfonyl)phenyl-1-aminoethane
CID 11849199
2-(4-(Benzenesulfonyl)phenyl)-1-aminoethane
CID 44414681
1H-3-Benzazepine,2,3,4,5-tetrahydro-3-[(4-methylphenyl)sulfonyl]-
CID 260976
N,N-dimethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573156
7-(pyrrolidin-1-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573221
7-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 10733711
N-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573155
N-propyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573216
N-benzyl-N-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573219
N-(cyclopropylmethyl)-N-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7-sulfonamide
CID 44573220

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 42601405) is 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is MXLYGGPBHQMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-20(19,15-4-2-1-3-5-15)16-7-6-13-8-10-17-11-9-14(13)12-16/h1-7,12,17H,8-11H2.
What are the key properties of 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 287.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 42601405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).