(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane

C19H19F3N2O2S — CID 124520858

IUPAC(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)16-8-6-14(7-9-16)10-23-11-15-12-24(13-18(15)23)27(25,26)17-4-2-1-3-5-17/h1-9,15,18H,10-13H2/t15-,18+/m0/s1
InChIKeySEVGPOIDTPYZCU-MAUKXSAKSA-N
MW396.43 g/mol
LogP3.21
Rot. Bonds4

About (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane

(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 124520858) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID124520858
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)16-8-6-14(7-9-16)10-23-11-15-12-24(13-18(15)23)27(25,26)17-4-2-1-3-5-17/h1-9,15,18H,10-13H2/t15-,18+/m0/s1
InChIKeySEVGPOIDTPYZCU-MAUKXSAKSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane (CID 124520858) is (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane is O=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1.
What is the InChIKey of (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is SEVGPOIDTPYZCU-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c20-19(21,22)16-8-6-14(7-9-16)10-23-11-15-12-24(13-18(15)23)27(25,26)17-4-2-1-3-5-17/h1-9,15,18H,10-13H2/t15-,18+/m0/s1.
What are the key properties of (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 396.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 124520858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).