7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline

C15H18ClNO3S — CID 66970799

IUPAC7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(C=C[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C15H18ClNO3S/c16-14-4-3-12-5-7-17(11-13(12)10-14)21(18,19)9-6-15-2-1-8-20-15/h3-4,6,9-10,15H,1-2,5,7-8,11H2/t15-/m1/s1
InChIKeyOOJNSLZIMCPANS-OAHLLOKOSA-N
MW327.83 g/mol
LogP2.72
Rot. Bonds3

About 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline

7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 66970799) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID66970799
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(C=C[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C15H18ClNO3S/c16-14-4-3-12-5-7-17(11-13(12)10-14)21(18,19)9-6-15-2-1-8-20-15/h3-4,6,9-10,15H,1-2,5,7-8,11H2/t15-/m1/s1
InChIKeyOOJNSLZIMCPANS-OAHLLOKOSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 66970799) is 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(C=C[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OOJNSLZIMCPANS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-14-4-3-12-5-7-17(11-13(12)10-14)21(18,19)9-6-15-2-1-8-20-15/h3-4,6,9-10,15H,1-2,5,7-8,11H2/t15-/m1/s1.
What are the key properties of 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline?
7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.83 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-[(2R)-oxolan-2-yl]ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 66970799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).