4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide

C18H22BrClN2O4S — CID 12790377

IUPAC4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIInChI=1S/C18H21ClN2O4S.BrH/c1-21(2)26(24,25)12-5-3-11(4-6-12)15-10-20-8-7-13-14(15)9-16(22)18(23)17(13)19;/h3-6,9,15,20,22-23H,7-8,10H2,1-2H3;1H
InChIKeyLKHLQMJYFMZSLL-UHFFFAOYSA-N
MW477.81 g/mol
LogP2.86
Rot. Bonds3

About 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide

4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 12790377) has the molecular formula C18H22BrClN2O4S and a molecular weight of 477.81 g/mol. Its IUPAC name is 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide
PubChem CID12790377
Molecular FormulaC18H22BrClN2O4S
Molecular Weight477.81 g/mol
Exact Mass476.02
IUPAC Name4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIInChI=1S/C18H21ClN2O4S.BrH/c1-21(2)26(24,25)12-5-3-11(4-6-12)15-10-20-8-7-13-14(15)9-16(22)18(23)17(13)19;/h3-6,9,15,20,22-23H,7-8,10H2,1-2H3;1H
InChIKeyLKHLQMJYFMZSLL-UHFFFAOYSA-N
XLogP2.86
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.81
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 12790377) is 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.CN(C)S(=O)(=O)c1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1.
What is the InChIKey of 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide?
The InChIKey is LKHLQMJYFMZSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S.BrH/c1-21(2)26(24,25)12-5-3-11(4-6-12)15-10-20-8-7-13-14(15)9-16(22)18(23)17(13)19;/h3-6,9,15,20,22-23H,7-8,10H2,1-2H3;1H.
What are the key properties of 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide?
4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 477.81 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 12790377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).