1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole

C22H22N2O2S — CID 10091070

IUPAC1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole
SMILESCN1[C@@H]2CC[C@H]1C=C(c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)C2
InChIInChI=1S/C22H22N2O2S/c1-23-17-11-12-18(23)14-16(13-17)21-15-24(22-10-6-5-9-20(21)22)27(25,26)19-7-3-2-4-8-19/h2-10,13,15,17-18H,11-12,14H2,1H3/t17-,18+/m0/s1
InChIKeySUNAYRZGOKWHRW-ZWKOTPCHSA-N
MW378.50 g/mol
LogP4.13
Rot. Bonds3

About 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole

1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole (PubChem CID 10091070) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole
PubChem CID10091070
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole
SMILESCN1[C@@H]2CC[C@H]1C=C(c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)C2
InChIInChI=1S/C22H22N2O2S/c1-23-17-11-12-18(23)14-16(13-17)21-15-24(22-10-6-5-9-20(21)22)27(25,26)19-7-3-2-4-8-19/h2-10,13,15,17-18H,11-12,14H2,1H3/t17-,18+/m0/s1
InChIKeySUNAYRZGOKWHRW-ZWKOTPCHSA-N
XLogP4.13
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole (CID 10091070) is 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole is CN1[C@@H]2CC[C@H]1C=C(c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)C2.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole?
The InChIKey is SUNAYRZGOKWHRW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-23-17-11-12-18(23)14-16(13-17)21-15-24(22-10-6-5-9-20(21)22)27(25,26)19-7-3-2-4-8-19/h2-10,13,15,17-18H,11-12,14H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole?
1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole has a molecular weight of 378.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]indole is sourced from PubChem (CID 10091070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).