3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H27ClN2O3S — CID 25005685

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC2CCCCC2C1
InChIInChI=1S/C20H27ClN2O3S/c21-18-8-7-16(13-19(18)27(25,26)23-10-3-4-11-23)20(24)22-12-9-15-5-1-2-6-17(15)14-22/h7-8,13,15,17H,1-6,9-12,14H2
InChIKeyDIZIUMQHNNQQSK-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.78
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 25005685) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID25005685
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC2CCCCC2C1
InChIInChI=1S/C20H27ClN2O3S/c21-18-8-7-16(13-19(18)27(25,26)23-10-3-4-11-23)20(24)22-12-9-15-5-1-2-6-17(15)14-22/h7-8,13,15,17H,1-6,9-12,14H2
InChIKeyDIZIUMQHNNQQSK-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 25005685) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is DIZIUMQHNNQQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c21-18-8-7-16(13-19(18)27(25,26)23-10-3-4-11-23)20(24)22-12-9-15-5-1-2-6-17(15)14-22/h7-8,13,15,17H,1-6,9-12,14H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 410.97 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 25005685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).