1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine

C18H18N2O2S — CID 44579085

IUPAC1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
SMILESO=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CCNCC3
InChIInChI=1S/C18H18N2O2S/c21-23(22,17-4-2-1-3-5-17)20-11-8-16-12-14-6-9-19-10-7-15(14)13-18(16)20/h1-5,8,11-13,19H,6-7,9-10H2
InChIKeyFVKXOARNHRLXBY-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.57
Rot. Bonds2

About 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine

1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine (PubChem CID 44579085) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
PubChem CID44579085
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
SMILESO=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CCNCC3
InChIInChI=1S/C18H18N2O2S/c21-23(22,17-4-2-1-3-5-17)20-11-8-16-12-14-6-9-19-10-7-15(14)13-18(16)20/h1-5,8,11-13,19H,6-7,9-10H2
InChIKeyFVKXOARNHRLXBY-UHFFFAOYSA-N
XLogP2.57
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The IUPAC name of 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine (CID 44579085) is 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine.
What is the SMILES notation for 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The canonical SMILES for 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine is O=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CCNCC3.
What is the InChIKey of 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The InChIKey is FVKXOARNHRLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-23(22,17-4-2-1-3-5-17)20-11-8-16-12-14-6-9-19-10-7-15(14)13-18(16)20/h1-5,8,11-13,19H,6-7,9-10H2.
What are the key properties of 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine has a molecular weight of 326.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine is sourced from PubChem (CID 44579085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).