2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride

C11H14ClNO4S2 — CID 55154595

IUPAC2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
SMILESCCS(=O)(=O)N1CCc2c(cccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C11H14ClNO4S2/c1-2-18(14,15)13-7-6-10-9(8-13)4-3-5-11(10)19(12,16)17/h3-5H,2,6-8H2,1H3
InChIKeyDQNXPBKDWZERQM-UHFFFAOYSA-N
MW323.82 g/mol
LogP1.32
Rot. Bonds3

About 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride

2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride (PubChem CID 55154595) has the molecular formula C11H14ClNO4S2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Name2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
PubChem CID55154595
Molecular FormulaC11H14ClNO4S2
Molecular Weight323.82 g/mol
Exact Mass323.01
IUPAC Name2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride
SMILESCCS(=O)(=O)N1CCc2c(cccc2S(=O)(=O)Cl)C1
InChIInChI=1S/C11H14ClNO4S2/c1-2-18(14,15)13-7-6-10-9(8-13)4-3-5-11(10)19(12,16)17/h3-5H,2,6-8H2,1H3
InChIKeyDQNXPBKDWZERQM-UHFFFAOYSA-N
XLogP1.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride?
The IUPAC name of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride (CID 55154595) is 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride.
What is the SMILES notation for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride?
The canonical SMILES for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride is CCS(=O)(=O)N1CCc2c(cccc2S(=O)(=O)Cl)C1.
What is the InChIKey of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride?
The InChIKey is DQNXPBKDWZERQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S2/c1-2-18(14,15)13-7-6-10-9(8-13)4-3-5-11(10)19(12,16)17/h3-5H,2,6-8H2,1H3.
What are the key properties of 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride?
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride has a molecular weight of 323.82 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonyl chloride is sourced from PubChem (CID 55154595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).