1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride

C11H14ClNO2S — CID 84709963

IUPAC1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
SMILESCN1CCCCc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H14ClNO2S/c1-13-7-3-2-4-9-5-6-10(8-11(9)13)16(12,14)15/h5-6,8H,2-4,7H2,1H3
InChIKeyACSSPFXZFUAJDR-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.39
Rot. Bonds1

About 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride

1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride (PubChem CID 84709963) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride.

Molecular Properties

Compound Name1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
PubChem CID84709963
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
SMILESCN1CCCCc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H14ClNO2S/c1-13-7-3-2-4-9-5-6-10(8-11(9)13)16(12,14)15/h5-6,8H,2-4,7H2,1H3
InChIKeyACSSPFXZFUAJDR-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;1-methyl-3,4-dihydro-2H-quinoline-7-sulfonic acid
CID 173415123
1-propan-2-yl-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 84713685
N-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]acetamide
CID 84586935
1-ethyl-2,3-dihydroindole-6-sulfonyl chloride
CID 55279318
1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 54594044
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812
methane;1-methyl-2,3,4,5-tetrahydro-1-benzazepine
CID 161272103
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonyl chloride
CID 54594046
1-methyl-3,4-dihydro-2H-quinoline-7-carbaldehyde
CID 82411141
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperidin-4-amine
CID 126784254
7-fluoro-1-methyl-3,4-dihydro-2H-quinoline
CID 129259469

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride?
The IUPAC name of 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride (CID 84709963) is 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride.
What is the SMILES notation for 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride?
The canonical SMILES for 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride is CN1CCCCc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride?
The InChIKey is ACSSPFXZFUAJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-13-7-3-2-4-9-5-6-10(8-11(9)13)16(12,14)15/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride?
1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride has a molecular weight of 259.76 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride is sourced from PubChem (CID 84709963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).