1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C14H15BrN2O2S2 — CID 114335900

IUPAC1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESNC1CCCN(S(=O)(=O)c2sccc2Br)c2ccccc21
InChIInChI=1S/C14H15BrN2O2S2/c15-11-7-9-20-14(11)21(18,19)17-8-3-5-12(16)10-4-1-2-6-13(10)17/h1-2,4,6-7,9,12H,3,5,8,16H2
InChIKeyBMLLVANNCFSFHA-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.50
Rot. Bonds2

About 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114335900) has the molecular formula C14H15BrN2O2S2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114335900
Molecular FormulaC14H15BrN2O2S2
Molecular Weight387.32 g/mol
Exact Mass385.98
IUPAC Name1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESNC1CCCN(S(=O)(=O)c2sccc2Br)c2ccccc21
InChIInChI=1S/C14H15BrN2O2S2/c15-11-7-9-20-14(11)21(18,19)17-8-3-5-12(16)10-4-1-2-6-13(10)17/h1-2,4,6-7,9,12H,3,5,8,16H2
InChIKeyBMLLVANNCFSFHA-UHFFFAOYSA-N
XLogP3.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114335900) is 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is NC1CCCN(S(=O)(=O)c2sccc2Br)c2ccccc21.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is BMLLVANNCFSFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S2/c15-11-7-9-20-14(11)21(18,19)17-8-3-5-12(16)10-4-1-2-6-13(10)17/h1-2,4,6-7,9,12H,3,5,8,16H2.
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 387.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114335900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).