3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

C14H20ClNO2S — CID 79585443

IUPAC3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(CCl)CS(=O)(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C14H20ClNO2S/c1-12(10-15)11-19(17,18)16-8-6-13-4-2-3-5-14(13)7-9-16/h2-5,12H,6-11H2,1H3
InChIKeyXFFVVFQBKHLZML-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.29
Rot. Bonds4

About 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 79585443) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID79585443
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(CCl)CS(=O)(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C14H20ClNO2S/c1-12(10-15)11-19(17,18)16-8-6-13-4-2-3-5-14(13)7-9-16/h2-5,12H,6-11H2,1H3
InChIKeyXFFVVFQBKHLZML-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (CID 79585443) is 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is CC(CCl)CS(=O)(=O)N1CCc2ccccc2CC1.
What is the InChIKey of 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is XFFVVFQBKHLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-12(10-15)11-19(17,18)16-8-6-13-4-2-3-5-14(13)7-9-16/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 301.84 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylpropyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 79585443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).