7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C14H20N2O2S — CID 44573221

IUPAC7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCC1
InChIInChI=1S/C14H20N2O2S/c17-19(18,16-9-1-2-10-16)14-4-3-12-5-7-15-8-6-13(12)11-14/h3-4,11,15H,1-2,5-10H2
InChIKeyURSLJZKJDROPKF-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.16
Rot. Bonds2

About 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 44573221) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID44573221
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCC1
InChIInChI=1S/C14H20N2O2S/c17-19(18,16-9-1-2-10-16)14-4-3-12-5-7-15-8-6-13(12)11-14/h3-4,11,15H,1-2,5-10H2
InChIKeyURSLJZKJDROPKF-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 44573221) is 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCCC1.
What is the InChIKey of 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is URSLJZKJDROPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18,16-9-1-2-10-16)14-4-3-12-5-7-15-8-6-13(12)11-14/h3-4,11,15H,1-2,5-10H2.
What are the key properties of 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 280.39 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrrolidin-1-ylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 44573221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).