2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine

C19H30N2O3S — CID 10067493

IUPAC2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCS(=O)(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIInChI=1S/C19H30N2O3S/c1-25(22,23)21-13-5-7-17-15-19(9-8-18(17)16-21)24-14-6-12-20-10-3-2-4-11-20/h8-9,15H,2-7,10-14,16H2,1H3
InChIKeyKEECVFYIAQVONM-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.65
Rot. Bonds6

About 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine

2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 10067493) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID10067493
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine
SMILESCS(=O)(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1
InChIInChI=1S/C19H30N2O3S/c1-25(22,23)21-13-5-7-17-15-19(9-8-18(17)16-21)24-14-6-12-20-10-3-2-4-11-20/h8-9,15H,2-7,10-14,16H2,1H3
InChIKeyKEECVFYIAQVONM-UHFFFAOYSA-N
XLogP2.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.65
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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Related Compounds

3-(Cyclopropylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 9798145
Dimethyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9835304
2-Ethyl-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 9951524
3-Ethyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 9973087
2-isopropyl-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 9973932
3-(cyclohexylmethyl)-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10000114
3-Cyclobutyl-7-(1-methanesulfonyl-piperidin-4-yloxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10249083
2-Benzyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c] azepine
CID 10339638
2-Ethyl-7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 10381075
3-isopropyl-7-(3-(piperidin-1-yl)propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10382001
3-(Oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429386
1-(4-(3-(Piperidin-1-yl)propoxy)benzyl)piperidin-4-yl methanesulfonate
CID 44592166

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine (CID 10067493) is 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine is CS(=O)(=O)N1CCCc2cc(OCCCN3CCCCC3)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is KEECVFYIAQVONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-25(22,23)21-13-5-7-17-15-19(9-8-18(17)16-21)24-14-6-12-20-10-3-2-4-11-20/h8-9,15H,2-7,10-14,16H2,1H3.
What are the key properties of 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 366.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 10067493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).