2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine

C30H25NO2S — CID 175247997

IUPAC2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
SMILESO=S(=O)(c1ccccc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C30H25NO2S/c32-34(33,22-10-3-1-4-11-22)23-19-28-26-15-14-21-9-6-7-12-24(21)25(26)16-17-27(28)29(20-23)30-13-5-2-8-18-31-30/h1-13,15-19,23,29,31H,14,20H2
InChIKeyFANKVEUZLAQTFC-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.36
Rot. Bonds3

About 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine

2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine (PubChem CID 175247997) has the molecular formula C30H25NO2S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
PubChem CID175247997
Molecular FormulaC30H25NO2S
Molecular Weight463.60 g/mol
Exact Mass463.16
IUPAC Name2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
SMILESO=S(=O)(c1ccccc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C30H25NO2S/c32-34(33,22-10-3-1-4-11-22)23-19-28-26-15-14-21-9-6-7-12-24(21)25(26)16-17-27(28)29(20-23)30-13-5-2-8-18-31-30/h1-13,15-19,23,29,31H,14,20H2
InChIKeyFANKVEUZLAQTFC-UHFFFAOYSA-N
XLogP4.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
The IUPAC name of 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine (CID 175247997) is 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine is O=S(=O)(c1ccccc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
The InChIKey is FANKVEUZLAQTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO2S/c32-34(33,22-10-3-1-4-11-22)23-19-28-26-15-14-21-9-6-7-12-24(21)25(26)16-17-27(28)29(20-23)30-13-5-2-8-18-31-30/h1-13,15-19,23,29,31H,14,20H2.
What are the key properties of 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine?
2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine has a molecular weight of 463.60 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine is sourced from PubChem (CID 175247997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).