1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

C19H22N2O2S — CID 44579183

IUPAC1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESO=S(=O)(c1ccccc1)N1CCCc2cc3c(cc21)CCNCC3
InChIInChI=1S/C19H22N2O2S/c22-24(23,18-6-2-1-3-7-18)21-12-4-5-17-13-15-8-10-20-11-9-16(15)14-19(17)21/h1-3,6-7,13-14,20H,4-5,8-12H2
InChIKeyXCPVNGIJLNQRPW-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.52
Rot. Bonds2

About 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine

1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (PubChem CID 44579183) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
PubChem CID44579183
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
SMILESO=S(=O)(c1ccccc1)N1CCCc2cc3c(cc21)CCNCC3
InChIInChI=1S/C19H22N2O2S/c22-24(23,18-6-2-1-3-7-18)21-12-4-5-17-13-15-8-10-20-11-9-16(15)14-19(17)21/h1-3,6-7,13-14,20H,4-5,8-12H2
InChIKeyXCPVNGIJLNQRPW-UHFFFAOYSA-N
XLogP2.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The IUPAC name of 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine (CID 44579183) is 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The canonical SMILES for 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is O=S(=O)(c1ccccc1)N1CCCc2cc3c(cc21)CCNCC3.
What is the InChIKey of 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
The InChIKey is XCPVNGIJLNQRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-24(23,18-6-2-1-3-7-18)21-12-4-5-17-13-15-8-10-20-11-9-16(15)14-19(17)21/h1-3,6-7,13-14,20H,4-5,8-12H2.
What are the key properties of 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine?
1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine has a molecular weight of 342.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine is sourced from PubChem (CID 44579183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).