3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine

C18H19NO2S — CID 134374206

IUPAC3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine
SMILESC=C1C=CC=C(C2(S(=O)(=O)c3ccccc3)CCNC2)C=C1
InChIInChI=1S/C18H19NO2S/c1-15-6-5-7-16(11-10-15)18(12-13-19-14-18)22(20,21)17-8-3-2-4-9-17/h2-11,19H,1,12-14H2
InChIKeyXBNTWQJQODDUOJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.80
Rot. Bonds3

About 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine

3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine (PubChem CID 134374206) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine
PubChem CID134374206
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine
SMILESC=C1C=CC=C(C2(S(=O)(=O)c3ccccc3)CCNC2)C=C1
InChIInChI=1S/C18H19NO2S/c1-15-6-5-7-16(11-10-15)18(12-13-19-14-18)22(20,21)17-8-3-2-4-9-17/h2-11,19H,1,12-14H2
InChIKeyXBNTWQJQODDUOJ-UHFFFAOYSA-N
XLogP2.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine (CID 134374206) is 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine is C=C1C=CC=C(C2(S(=O)(=O)c3ccccc3)CCNC2)C=C1.
What is the InChIKey of 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The InChIKey is XBNTWQJQODDUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-15-6-5-7-16(11-10-15)18(12-13-19-14-18)22(20,21)17-8-3-2-4-9-17/h2-11,19H,1,12-14H2.
What are the key properties of 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine?
3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine has a molecular weight of 313.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)pyrrolidine is sourced from PubChem (CID 134374206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).