7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride

C22H28ClNO3S — CID 88670462

IUPAC7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride
SMILESCCCCCN1CCc2cc(S(=O)(=O)Cl)c(OC)cc2C(c2ccccc2)C1
InChIInChI=1S/C22H28ClNO3S/c1-3-4-8-12-24-13-11-18-14-22(28(23,25)26)21(27-2)15-19(18)20(16-24)17-9-6-5-7-10-17/h5-7,9-10,14-15,20H,3-4,8,11-13,16H2,1-2H3
InChIKeyBXMGYEFCTUOSSF-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.80
Rot. Bonds7

About 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride

7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride (PubChem CID 88670462) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride.

Molecular Properties

Compound Name7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride
PubChem CID88670462
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC Name7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride
SMILESCCCCCN1CCc2cc(S(=O)(=O)Cl)c(OC)cc2C(c2ccccc2)C1
InChIInChI=1S/C22H28ClNO3S/c1-3-4-8-12-24-13-11-18-14-22(28(23,25)26)21(27-2)15-19(18)20(16-24)17-9-6-5-7-10-17/h5-7,9-10,14-15,20H,3-4,8,11-13,16H2,1-2H3
InChIKeyBXMGYEFCTUOSSF-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride?
The IUPAC name of 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride (CID 88670462) is 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride.
What is the SMILES notation for 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride?
The canonical SMILES for 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride is CCCCCN1CCc2cc(S(=O)(=O)Cl)c(OC)cc2C(c2ccccc2)C1.
What is the InChIKey of 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride?
The InChIKey is BXMGYEFCTUOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-3-4-8-12-24-13-11-18-14-22(28(23,25)26)21(27-2)15-19(18)20(16-24)17-9-6-5-7-10-17/h5-7,9-10,14-15,20H,3-4,8,11-13,16H2,1-2H3.
What are the key properties of 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride?
7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride has a molecular weight of 421.99 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride is sourced from PubChem (CID 88670462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).