7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid

C11H14ClNO3S — CID 131770054

IUPAC7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid
SMILESCC1CN(S(=O)(=O)O)CCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClNO3S/c1-8-7-13(17(14,15)16)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyYZUNJIOOIHWHGQ-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.10
Rot. Bonds1

About 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid

7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid (PubChem CID 131770054) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid.

Molecular Properties

Compound Name7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid
PubChem CID131770054
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid
SMILESCC1CN(S(=O)(=O)O)CCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClNO3S/c1-8-7-13(17(14,15)16)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyYZUNJIOOIHWHGQ-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid with MolForge

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Related Compounds

Lorcaserin
CID 11658860
Lorcaserin Hydrochloride
CID 11673085
8-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine
CID 10465263
7-Chloro-1-methyl-2,3,4,5-tetrahydro-1h-3-benzazepine
CID 22292784
(S)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 23652278
(5S)-7-chloro-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773728
(5R)-7-chloro-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773814
(R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine hydrochloride hydrate
CID 11658859
7-Chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 154699667
(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-sulfonyl chloride
CID 165739289
(1R)-8-chloro-1-methyl-3-nitroso-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 165796483
Lorcaserin N-hydroxy
CID 129011985

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid?
The IUPAC name of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid (CID 131770054) is 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid.
What is the SMILES notation for 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid?
The canonical SMILES for 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid is CC1CN(S(=O)(=O)O)CCc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid?
The InChIKey is YZUNJIOOIHWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-8-7-13(17(14,15)16)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15,16).
What are the key properties of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid?
7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid has a molecular weight of 275.76 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-sulfonic acid is sourced from PubChem (CID 131770054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).