(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene

C20H21NO4S2 — CID 171360008

IUPAC(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene
SMILESCc1ccc(S(=O)(=O)N2CCC=C3C[C@H](S(=O)(=O)c4ccccc4)[C@@H]32)cc1
InChIInChI=1S/C20H21NO4S2/c1-15-9-11-18(12-10-15)27(24,25)21-13-5-6-16-14-19(20(16)21)26(22,23)17-7-3-2-4-8-17/h2-4,6-12,19-20H,5,13-14H2,1H3/t19-,20+/m0/s1
InChIKeyHAJVBZHRTOTEAJ-VQTJNVASSA-N
MW403.53 g/mol
LogP2.93
Rot. Bonds4

About (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene

(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene (PubChem CID 171360008) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene.

Molecular Properties

Compound Name(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene
PubChem CID171360008
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Name(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene
SMILESCc1ccc(S(=O)(=O)N2CCC=C3C[C@H](S(=O)(=O)c4ccccc4)[C@@H]32)cc1
InChIInChI=1S/C20H21NO4S2/c1-15-9-11-18(12-10-15)27(24,25)21-13-5-6-16-14-19(20(16)21)26(22,23)17-7-3-2-4-8-17/h2-4,6-12,19-20H,5,13-14H2,1H3/t19-,20+/m0/s1
InChIKeyHAJVBZHRTOTEAJ-VQTJNVASSA-N
XLogP2.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
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CID 150636030
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(3S,4S)-4-(benzenesulfonyl)-2-(4-methylphenyl)-3-phenyl-1,2-oxazolidine
CID 11003382
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CID 101056783
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene?
The IUPAC name of (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene (CID 171360008) is (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene.
What is the SMILES notation for (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene?
The canonical SMILES for (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene is Cc1ccc(S(=O)(=O)N2CCC=C3C[C@H](S(=O)(=O)c4ccccc4)[C@@H]32)cc1.
What is the InChIKey of (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene?
The InChIKey is HAJVBZHRTOTEAJ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-15-9-11-18(12-10-15)27(24,25)21-13-5-6-16-14-19(20(16)21)26(22,23)17-7-3-2-4-8-17/h2-4,6-12,19-20H,5,13-14H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene?
(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene has a molecular weight of 403.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene is sourced from PubChem (CID 171360008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).