1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine

C15H15BrN2O2S — CID 62045598

IUPAC1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=S(=O)(c1cncc(Br)c1)N1CCCCc2ccccc21
InChIInChI=1S/C15H15BrN2O2S/c16-13-9-14(11-17-10-13)21(19,20)18-8-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7,9-11H,3-4,6,8H2
InChIKeyDCEJZXNOVIYSSR-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.38
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine

1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 62045598) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID62045598
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=S(=O)(c1cncc(Br)c1)N1CCCCc2ccccc21
InChIInChI=1S/C15H15BrN2O2S/c16-13-9-14(11-17-10-13)21(19,20)18-8-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7,9-11H,3-4,6,8H2
InChIKeyDCEJZXNOVIYSSR-UHFFFAOYSA-N
XLogP3.38
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)pyridin-2-amine
CID 100741484
3-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3-pyridinyl]-1H-quinazoline-2,4-dione
CID 23119873
2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
CID 81233664
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzenesulfonamide
CID 31064364
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 43811959
1-[(6-methoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 99803410
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
5-bromo-3-(2,3-dihydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine
CID 62142967
1-(4-pyridin-4-ylphenyl)sulfonyl-2,3-dihydroindole
CID 110454424

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 62045598) is 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine is O=S(=O)(c1cncc(Br)c1)N1CCCCc2ccccc21.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is DCEJZXNOVIYSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c16-13-9-14(11-17-10-13)21(19,20)18-8-4-3-6-12-5-1-2-7-15(12)18/h1-2,5,7,9-11H,3-4,6,8H2.
What are the key properties of 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine?
1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 367.27 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 62045598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).