2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine

C16H16BrNO2S — CID 63158077

IUPAC2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc2C1
InChIInChI=1S/C16H16BrNO2S/c17-15-7-9-16(10-8-15)21(19,20)18-11-3-6-13-4-1-2-5-14(13)12-18/h1-2,4-5,7-10H,3,6,11-12H2
InChIKeyOIYZCRKPOSRUCE-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.59
Rot. Bonds2

About 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine

2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 63158077) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID63158077
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc2C1
InChIInChI=1S/C16H16BrNO2S/c17-15-7-9-16(10-8-15)21(19,20)18-11-3-6-13-4-1-2-5-14(13)12-18/h1-2,4-5,7-10H,3,6,11-12H2
InChIKeyOIYZCRKPOSRUCE-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylsulfonyl)phenol
CID 81233802
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
8-(4-bromophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899106
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255
1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine
CID 39911934
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 4161296
2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 103300054
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 55542982

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine (CID 63158077) is 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine is O=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc2C1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is OIYZCRKPOSRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c17-15-7-9-16(10-8-15)21(19,20)18-11-3-6-13-4-1-2-5-14(13)12-18/h1-2,4-5,7-10H,3,6,11-12H2.
What are the key properties of 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 366.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 63158077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).